1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline

C84H99N9O8 — CID 157421414

IUPAC1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline
SMILESNc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1.O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.O=[N+]([O-])c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O4.C28H33N3O3.C28H35N3O/c32-27(16-13-23-11-14-26(15-12-23)31(33)34)30-19-17-29(18-20-30)21-22-35-28(24-7-3-1-4-8-24)25-9-5-2-6-10-25;32-31(33)27-15-13-24(14-16-27)8-7-17-29-18-20-30(21-19-29)22-23-34-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26;29-27-15-13-24(14-16-27)8-7-17-30-18-20-31(21-19-30)22-23-32-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-12,14-15,28H,13,16-22H2;1-6,9-16,28H,7-8,17-23H2;1-6,9-16,28H,7-8,17-23,29H2
InChIKeyBPLJAMULCKTMHV-UHFFFAOYSA-N
MW1362.77 g/mol
LogP14.05
Rot. Bonds31

About 1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline

1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline (PubChem CID 157421414) has the molecular formula C84H99N9O8 and a molecular weight of 1362.77 g/mol. Its IUPAC name is 1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline.

Molecular Properties

Compound Name1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline
PubChem CID157421414
Molecular FormulaC84H99N9O8
Molecular Weight1362.77 g/mol
Exact Mass1361.76
IUPAC Name1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline
SMILESNc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1.O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.O=[N+]([O-])c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O4.C28H33N3O3.C28H35N3O/c32-27(16-13-23-11-14-26(15-12-23)31(33)34)30-19-17-29(18-20-30)21-22-35-28(24-7-3-1-4-8-24)25-9-5-2-6-10-25;32-31(33)27-15-13-24(14-16-27)8-7-17-29-18-20-30(21-19-29)22-23-34-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26;29-27-15-13-24(14-16-27)8-7-17-30-18-20-31(21-19-30)22-23-32-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-12,14-15,28H,13,16-22H2;1-6,9-16,28H,7-8,17-23H2;1-6,9-16,28H,7-8,17-23,29H2
InChIKeyBPLJAMULCKTMHV-UHFFFAOYSA-N
XLogP14.05
TPSA176.50 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.77
LogP ≤ 514.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline with MolForge

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Related Compounds

1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 10551204
1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 10693347
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
CID 21152175
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
CID 176945327
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid
CID 10239703
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119444704
1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol
CID 3856079
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 119444703
2-(4-aminophenyl)-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119891661
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline?
The IUPAC name of 1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline (CID 157421414) is 1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline.
What is the SMILES notation for 1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline?
The canonical SMILES for 1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline is Nc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1.O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.O=[N+]([O-])c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline?
The InChIKey is BPLJAMULCKTMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4.C28H33N3O3.C28H35N3O/c32-27(16-13-23-11-14-26(15-12-23)31(33)34)30-19-17-29(18-20-30)21-22-35-28(24-7-3-1-4-8-24)25-9-5-2-6-10-25;32-31(33)27-15-13-24(14-16-27)8-7-17-29-18-20-30(21-19-29)22-23-34-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26;29-27-15-13-24(14-16-27)8-7-17-30-18-20-31(21-19-30)22-23-32-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-12,14-15,28H,13,16-22H2;1-6,9-16,28H,7-8,17-23H2;1-6,9-16,28H,7-8,17-23,29H2.
What are the key properties of 1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline?
1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline has a molecular weight of 1362.77 g/mol, XLogP of 14.05, 31 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzhydryloxyethyl)-4-[3-(4-nitrophenyl)propyl]piperazine;1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one;4-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]aniline is sourced from PubChem (CID 157421414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).