4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide

C31H37ClN4O — CID 10118672

IUPAC4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N\c2ccccc2Cl)N2CCCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C31H37ClN4O/c1-3-35(4-2)31(37)27-17-15-26(16-18-27)30(33-29-14-9-8-13-28(29)32)36-21-10-20-34(23-24-36)22-19-25-11-6-5-7-12-25/h5-9,11-18H,3-4,10,19-24H2,1-2H3/b33-30+
InChIKeyUOPQEEUABAIIAF-KKYHWDRJSA-N
MW517.12 g/mol
LogP6.15
Rot. Bonds8

About 4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide

4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide (PubChem CID 10118672) has the molecular formula C31H37ClN4O and a molecular weight of 517.12 g/mol. Its IUPAC name is 4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide
PubChem CID10118672
Molecular FormulaC31H37ClN4O
Molecular Weight517.12 g/mol
Exact Mass516.27
IUPAC Name4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N\c2ccccc2Cl)N2CCCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C31H37ClN4O/c1-3-35(4-2)31(37)27-17-15-26(16-18-27)30(33-29-14-9-8-13-28(29)32)36-21-10-20-34(23-24-36)22-19-25-11-6-5-7-12-25/h5-9,11-18H,3-4,10,19-24H2,1-2H3/b33-30+
InChIKeyUOPQEEUABAIIAF-KKYHWDRJSA-N
XLogP6.15
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide (CID 10118672) is 4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(/C(=N\c2ccccc2Cl)N2CCCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide?
The InChIKey is UOPQEEUABAIIAF-KKYHWDRJSA-N. The full InChI is InChI=1S/C31H37ClN4O/c1-3-35(4-2)31(37)27-17-15-26(16-18-27)30(33-29-14-9-8-13-28(29)32)36-21-10-20-34(23-24-36)22-19-25-11-6-5-7-12-25/h5-9,11-18H,3-4,10,19-24H2,1-2H3/b33-30+.
What are the key properties of 4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide?
4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide has a molecular weight of 517.12 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2-chlorophenyl)-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10118672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).