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

C28H31N3O2 — CID 10114221

IUPACmethyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate
SMILESCOC(=O)c1ccc(/C(=N\c2ccccc2)N2CCCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O2/c1-33-28(32)25-15-13-24(14-16-25)27(29-26-11-6-3-7-12-26)31-19-8-18-30(21-22-31)20-17-23-9-4-2-5-10-23/h2-7,9-16H,8,17-22H2,1H3/b29-27+
InChIKeyVBNHAVZGSWHSDG-ORIPQNMZSA-N
MW441.58 g/mol
LogP4.80
Rot. Bonds6

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

methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate (PubChem CID 10114221) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate
PubChem CID10114221
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Namemethyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate
SMILESCOC(=O)c1ccc(/C(=N\c2ccccc2)N2CCCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O2/c1-33-28(32)25-15-13-24(14-16-25)27(29-26-11-6-3-7-12-26)31-19-8-18-30(21-22-31)20-17-23-9-4-2-5-10-23/h2-7,9-16H,8,17-22H2,1H3/b29-27+
InChIKeyVBNHAVZGSWHSDG-ORIPQNMZSA-N
XLogP4.80
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
(5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
CID 59862363
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
methyl 4-[[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113109144
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 41418625
ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
CID 11989461
N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
CID 10119513
methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 109002062
methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108908

Frequently Asked Questions

What is the IUPAC name of methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate?
The IUPAC name of methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate (CID 10114221) is methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate.
What is the SMILES notation for methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate?
The canonical SMILES for methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate is COC(=O)c1ccc(/C(=N\c2ccccc2)N2CCCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate?
The InChIKey is VBNHAVZGSWHSDG-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-33-28(32)25-15-13-24(14-16-25)27(29-26-11-6-3-7-12-26)31-19-8-18-30(21-22-31)20-17-23-9-4-2-5-10-23/h2-7,9-16H,8,17-22H2,1H3/b29-27+.
What are the key properties of methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate?
methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate has a molecular weight of 441.58 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate is sourced from PubChem (CID 10114221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).