N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide

C37H49N3O2 — CID 4310878

IUPACN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide
SMILESCCCCCCCCC(=O)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)c1ccccc1
InChIInChI=1S/C37H49N3O2/c1-3-4-5-6-7-17-24-36(42)40(31(2)32-18-11-8-12-19-32)26-25-35(41)38-27-29-39(30-28-38)37(33-20-13-9-14-21-33)34-22-15-10-16-23-34/h8-16,18-23,31,37H,3-7,17,24-30H2,1-2H3
InChIKeyMDRNPNFMXKPYEU-UHFFFAOYSA-N
MW567.82 g/mol
LogP7.65
Rot. Bonds15

About N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide

N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide (PubChem CID 4310878) has the molecular formula C37H49N3O2 and a molecular weight of 567.82 g/mol. Its IUPAC name is N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide.

Molecular Properties

Compound NameN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide
PubChem CID4310878
Molecular FormulaC37H49N3O2
Molecular Weight567.82 g/mol
Exact Mass567.38
IUPAC NameN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide
SMILESCCCCCCCCC(=O)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)c1ccccc1
InChIInChI=1S/C37H49N3O2/c1-3-4-5-6-7-17-24-36(42)40(31(2)32-18-11-8-12-19-32)26-25-35(41)38-27-29-39(30-28-38)37(33-20-13-9-14-21-33)34-22-15-10-16-23-34/h8-16,18-23,31,37H,3-7,17,24-30H2,1-2H3
InChIKeyMDRNPNFMXKPYEU-UHFFFAOYSA-N
XLogP7.65
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.82
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-4-methoxydecan-1-one
CID 132993174
3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea
CID 98442072
1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea
CID 42699151
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)acetamide
CID 113118911
N-(1-phenylethyl)-N-[(E)-3-phenylprop-2-enyl]hexanamide
CID 42696067
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
N-[3-[5-(diethylamino)pentan-2-ylamino]-3-oxopropyl]-N-(1-phenylethyl)dodecanamide
CID 42699290
4-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-[(2R)-2-hydroxypropyl]-4-oxobutanamide
CID 166198099
4-(4-benzhydrylpiperazin-1-yl)-N-(2-ethylhexyl)-4-oxobutanamide
CID 25246851
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-benzhydryl-4-octylpiperazine
CID 12006583
ethyl 4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-cyclohexylamino]-4-oxobutanoate
CID 42699133

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide?
The IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide (CID 4310878) is N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide.
What is the SMILES notation for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide?
The canonical SMILES for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide is CCCCCCCCC(=O)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)c1ccccc1.
What is the InChIKey of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide?
The InChIKey is MDRNPNFMXKPYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O2/c1-3-4-5-6-7-17-24-36(42)40(31(2)32-18-11-8-12-19-32)26-25-35(41)38-27-29-39(30-28-38)37(33-20-13-9-14-21-33)34-22-15-10-16-23-34/h8-16,18-23,31,37H,3-7,17,24-30H2,1-2H3.
What are the key properties of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide?
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide has a molecular weight of 567.82 g/mol, XLogP of 7.65, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide is sourced from PubChem (CID 4310878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).