N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide

C31H38N4O — CID 10163006

IUPACN,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N\c2ccccc2)N2CCCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C31H38N4O/c1-3-34(4-2)31(36)28-18-16-27(17-19-28)30(32-29-14-9-6-10-15-29)35-22-11-21-33(24-25-35)23-20-26-12-7-5-8-13-26/h5-10,12-19H,3-4,11,20-25H2,1-2H3/b32-30+
InChIKeySMKSBKDHUYNKNN-NHQGMKOOSA-N
MW482.67 g/mol
LogP5.50
Rot. Bonds8

About N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide

N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide (PubChem CID 10163006) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide
PubChem CID10163006
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC NameN,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N\c2ccccc2)N2CCCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C31H38N4O/c1-3-34(4-2)31(36)28-18-16-27(17-19-28)30(32-29-14-9-6-10-15-29)35-22-11-21-33(24-25-35)23-20-26-12-7-5-8-13-26/h5-10,12-19H,3-4,11,20-25H2,1-2H3/b32-30+
InChIKeySMKSBKDHUYNKNN-NHQGMKOOSA-N
XLogP5.50
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.50
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 N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide?
The IUPAC name of N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide (CID 10163006) is N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide is CCN(CC)C(=O)c1ccc(/C(=N\c2ccccc2)N2CCCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide?
The InChIKey is SMKSBKDHUYNKNN-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H38N4O/c1-3-34(4-2)31(36)28-18-16-27(17-19-28)30(32-29-14-9-6-10-15-29)35-22-11-21-33(24-25-35)23-20-26-12-7-5-8-13-26/h5-10,12-19H,3-4,11,20-25H2,1-2H3/b32-30+.
What are the key properties of N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide?
N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide has a molecular weight of 482.67 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzamide is sourced from PubChem (CID 10163006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).