1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide

C34H38N4O4 — CID 4938376

IUPAC1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C34H38N4O4/c39-31(35-29-15-7-5-13-27(29)33(41)37-21-9-1-2-10-22-37)25-17-19-26(20-18-25)32(40)36-30-16-8-6-14-28(30)34(42)38-23-11-3-4-12-24-38/h5-8,13-20H,1-4,9-12,21-24H2,(H,35,39)(H,36,40)
InChIKeyULFJBSHQKXNBQK-UHFFFAOYSA-N
MW566.70 g/mol
LogP6.22
Rot. Bonds6

About 1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 4938376) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
PubChem CID4938376
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C34H38N4O4/c39-31(35-29-15-7-5-13-27(29)33(41)37-21-9-1-2-10-22-37)25-17-19-26(20-18-25)32(40)36-30-16-8-6-14-28(30)34(42)38-23-11-3-4-12-24-38/h5-8,13-20H,1-4,9-12,21-24H2,(H,35,39)(H,36,40)
InChIKeyULFJBSHQKXNBQK-UHFFFAOYSA-N
XLogP6.22
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-piperidin-1-yl-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 21367427
4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409
N-[2-(azepane-1-carbonyl)phenyl]-2-chlorobenzamide
CID 2985638
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 46543764
4-(difluoromethylsulfonyl)-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 26905324
N-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]benzamide
CID 32904614
N-[2-(piperidine-1-carbonyl)phenyl]-4-(tetrazol-1-yl)benzamide
CID 35276684
N-[2-(azocane-1-carbonyl)phenyl]-3-methylbenzamide
CID 99140359
5-bromo-N-[2-(piperidine-1-carbonyl)phenyl]thiophene-3-carboxamide
CID 37079607
4-[(2-chlorophenyl)methoxy]-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 19916445
4-(3,5-dimethylpyrazol-1-yl)-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 26905415
N-[2-(azepane-1-carbonyl)phenyl]-3,4,5-trimethoxybenzamide
CID 4937859

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide (CID 4938376) is 1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide is O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is ULFJBSHQKXNBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c39-31(35-29-15-7-5-13-27(29)33(41)37-21-9-1-2-10-22-37)25-17-19-26(20-18-25)32(40)36-30-16-8-6-14-28(30)34(42)38-23-11-3-4-12-24-38/h5-8,13-20H,1-4,9-12,21-24H2,(H,35,39)(H,36,40).
What are the key properties of 1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 566.70 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 4938376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).