N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide

C20H26N4O — CID 119063057

IUPACN-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCc1cccc(CNC(=O)N2CCCN(c3ccncc3C)CC2)c1
InChIInChI=1S/C20H26N4O/c1-16-5-3-6-18(13-16)15-22-20(25)24-10-4-9-23(11-12-24)19-7-8-21-14-17(19)2/h3,5-8,13-14H,4,9-12,15H2,1-2H3,(H,22,25)
InChIKeyNOGVXBYQXPPFCF-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.12
Rot. Bonds3

About N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide

N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide (PubChem CID 119063057) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
PubChem CID119063057
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCc1cccc(CNC(=O)N2CCCN(c3ccncc3C)CC2)c1
InChIInChI=1S/C20H26N4O/c1-16-5-3-6-18(13-16)15-22-20(25)24-10-4-9-23(11-12-24)19-7-8-21-14-17(19)2/h3,5-8,13-14H,4,9-12,15H2,1-2H3,(H,22,25)
InChIKeyNOGVXBYQXPPFCF-UHFFFAOYSA-N
XLogP3.12
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108721
4-(5-chloro-2-methylphenyl)-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106958
N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
CID 119060918
4-(3-fluoro-4-pyridinyl)-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 155749578
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
N-[(3-methylphenyl)methyl]-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113106968
4-[4-(3-methoxy-4-pyridinyl)piperazine-1-carbonyl]-N-[(3-methylphenyl)methyl]benzamide
CID 167803049
N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068196
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689285
4-(2-methoxyacetyl)-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 87003706

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide (CID 119063057) is N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide is Cc1cccc(CNC(=O)N2CCCN(c3ccncc3C)CC2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The InChIKey is NOGVXBYQXPPFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-16-5-3-6-18(13-16)15-22-20(25)24-10-4-9-23(11-12-24)19-7-8-21-14-17(19)2/h3,5-8,13-14H,4,9-12,15H2,1-2H3,(H,22,25).
What are the key properties of N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide?
N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119063057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).