N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide

C23H32N4O — CID 125435030

IUPACN-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide
SMILESCc1ccccc1[C@H](CNC(=O)N1CCCN(c2ccccc2)CC1)N(C)C
InChIInChI=1S/C23H32N4O/c1-19-10-7-8-13-21(19)22(25(2)3)18-24-23(28)27-15-9-14-26(16-17-27)20-11-5-4-6-12-20/h4-8,10-13,22H,9,14-18H2,1-3H3,(H,24,28)/t22-/m0/s1
InChIKeyOSNKYSVFWJOEPK-QFIPXVFZSA-N
MW380.54 g/mol
LogP3.52
Rot. Bonds5

About N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide

N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 125435030) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide
PubChem CID125435030
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC NameN-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide
SMILESCc1ccccc1[C@H](CNC(=O)N1CCCN(c2ccccc2)CC1)N(C)C
InChIInChI=1S/C23H32N4O/c1-19-10-7-8-13-21(19)22(25(2)3)18-24-23(28)27-15-9-14-26(16-17-27)20-11-5-4-6-12-20/h4-8,10-13,22H,9,14-18H2,1-3H3,(H,24,28)/t22-/m0/s1
InChIKeyOSNKYSVFWJOEPK-QFIPXVFZSA-N
XLogP3.52
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclohexyl-N-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]piperazine-1-carboxamide
CID 125448609
4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide
CID 86876623
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
4-phenyl-N-propylpiperazine-1-carboxamide
CID 4597533
4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1,4-diazepane-1-carboxamide
CID 94029999
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961581
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide
CID 122559642
N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide
CID 125437973
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]pyrrolidine-1-carboxamide
CID 122566101

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide (CID 125435030) is N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide is Cc1ccccc1[C@H](CNC(=O)N1CCCN(c2ccccc2)CC1)N(C)C.
What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is OSNKYSVFWJOEPK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H32N4O/c1-19-10-7-8-13-21(19)22(25(2)3)18-24-23(28)27-15-9-14-26(16-17-27)20-11-5-4-6-12-20/h4-8,10-13,22H,9,14-18H2,1-3H3,(H,24,28)/t22-/m0/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide?
N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 380.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 125435030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).