2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide

C26H29N5O2 — CID 70587814

IUPAC2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide
SMILESNC(=O)c1ccccc1NCC(C(=O)c1ccc(N)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29N5O2/c27-20-12-10-19(11-13-20)25(32)24(18-29-23-9-5-4-8-22(23)26(28)33)31-16-14-30(15-17-31)21-6-2-1-3-7-21/h1-13,24,29H,14-18,27H2,(H2,28,33)
InChIKeyDJTACIGJTWLKOL-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.85
Rot. Bonds8

About 2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide

2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide (PubChem CID 70587814) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide.

Molecular Properties

Compound Name2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide
PubChem CID70587814
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide
SMILESNC(=O)c1ccccc1NCC(C(=O)c1ccc(N)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29N5O2/c27-20-12-10-19(11-13-20)25(32)24(18-29-23-9-5-4-8-22(23)26(28)33)31-16-14-30(15-17-31)21-6-2-1-3-7-21/h1-13,24,29H,14-18,27H2,(H2,28,33)
InChIKeyDJTACIGJTWLKOL-UHFFFAOYSA-N
XLogP2.85
TPSA104.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-hydroxyphenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide
CID 70589627
2-[[3-(4-chlorophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide
CID 70587712
2-[[3-(4-methoxyphenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide
CID 70587879
2-[[3-(3-hydroxyphenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide
CID 70590944
methyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
CID 70589623
methyl 4-methoxy-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
CID 70589210
2-[[3-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide
CID 70587768
2-[2-(4-phenylpiperazin-1-yl)ethylamino]benzamide;phosphoric acid
CID 70588001
methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
CID 70587823
2-(4-aminophenyl)-N-[2-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 119902072
methyl 2-(4-phenylpiperazin-1-yl)pentanoate
CID 43906551
4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide
CID 134473024

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide?
The IUPAC name of 2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide (CID 70587814) is 2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide.
What is the SMILES notation for 2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide?
The canonical SMILES for 2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide is NC(=O)c1ccccc1NCC(C(=O)c1ccc(N)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide?
The InChIKey is DJTACIGJTWLKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c27-20-12-10-19(11-13-20)25(32)24(18-29-23-9-5-4-8-22(23)26(28)33)31-16-14-30(15-17-31)21-6-2-1-3-7-21/h1-13,24,29H,14-18,27H2,(H2,28,33).
What are the key properties of 2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide?
2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide has a molecular weight of 443.55 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-aminophenyl)-3-oxo-2-(4-phenylpiperazin-1-yl)propyl]amino]benzamide is sourced from PubChem (CID 70587814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).