1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one

C20H29N3O2 — CID 56812349

IUPAC1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one
SMILESCc1ccccc1CN1CCCN(C(=O)C2CCN(C)C(=O)C2)CC1
InChIInChI=1S/C20H29N3O2/c1-16-6-3-4-7-18(16)15-22-9-5-10-23(13-12-22)20(25)17-8-11-21(2)19(24)14-17/h3-4,6-7,17H,5,8-15H2,1-2H3
InChIKeyFISLVCTZBWQQFU-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.90
Rot. Bonds3

About 1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one

1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one (PubChem CID 56812349) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one.

Molecular Properties

Compound Name1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one
PubChem CID56812349
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one
SMILESCc1ccccc1CN1CCCN(C(=O)C2CCN(C)C(=O)C2)CC1
InChIInChI=1S/C20H29N3O2/c1-16-6-3-4-7-18(16)15-22-9-5-10-23(13-12-22)20(25)17-8-11-21(2)19(24)14-17/h3-4,6-7,17H,5,8-15H2,1-2H3
InChIKeyFISLVCTZBWQQFU-UHFFFAOYSA-N
XLogP1.90
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
(4S)-4-(4-benzyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-2-one
CID 94092803
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38992038
1-methyl-4-[4-(2-phenylacetyl)piperazine-1-carbonyl]piperidin-2-one
CID 146123827
(4R)-4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 35697880
4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde
CID 25294488
1-[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 45019892
1-methyl-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]piperidin-2-one
CID 56812611
cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 171329068
1-(4-methoxyphenyl)-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 55567255
(4R)-4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one
CID 95143555
2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114980

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one?
The IUPAC name of 1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one (CID 56812349) is 1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one.
What is the SMILES notation for 1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one?
The canonical SMILES for 1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one is Cc1ccccc1CN1CCCN(C(=O)C2CCN(C)C(=O)C2)CC1.
What is the InChIKey of 1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one?
The InChIKey is FISLVCTZBWQQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-16-6-3-4-7-18(16)15-22-9-5-10-23(13-12-22)20(25)17-8-11-21(2)19(24)14-17/h3-4,6-7,17H,5,8-15H2,1-2H3.
What are the key properties of 1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one?
1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one has a molecular weight of 343.47 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one is sourced from PubChem (CID 56812349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).