N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide

C21H28N4O2 — CID 119058491

IUPACN-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)N2CCCN(c3ccnc(C)c3)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-16-15-19(9-10-22-16)24-11-4-12-25(14-13-24)21(26)23-17(2)18-5-7-20(27-3)8-6-18/h5-10,15,17H,4,11-14H2,1-3H3,(H,23,26)/t17-/m1/s1
InChIKeySQEGAOLHLXPLCK-QGZVFWFLSA-N
MW368.48 g/mol
LogP3.38
Rot. Bonds4

About N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide

N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide (PubChem CID 119058491) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
PubChem CID119058491
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)N2CCCN(c3ccnc(C)c3)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-16-15-19(9-10-22-16)24-11-4-12-25(14-13-24)21(26)23-17(2)18-5-7-20(27-3)8-6-18/h5-10,15,17H,4,11-14H2,1-3H3,(H,23,26)/t17-/m1/s1
InChIKeySQEGAOLHLXPLCK-QGZVFWFLSA-N
XLogP3.38
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 122565554
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 131899446
4-(4-methoxyphenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988796
2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 70746036
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55683744
2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 70736871
N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 174195184
N-[1-(4-methoxyphenyl)ethyl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 84573352
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 166049417
[4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203696
N-[(1S)-1-(furan-2-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 94017976
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 94647353

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide (CID 119058491) is N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide is COc1ccc([C@@H](C)NC(=O)N2CCCN(c3ccnc(C)c3)CC2)cc1.
What is the InChIKey of N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The InChIKey is SQEGAOLHLXPLCK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-15-19(9-10-22-16)24-11-4-12-25(14-13-24)21(26)23-17(2)18-5-7-20(27-3)8-6-18/h5-10,15,17H,4,11-14H2,1-3H3,(H,23,26)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119058491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).