[4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone

C20H27ClN4O — CID 123970390

IUPAC[4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone
SMILESCC1=CNC(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2(C)C)=NCC1
InChIInChI=1S/C20H27ClN4O/c1-15-7-8-22-18(23-12-15)19(26)25-10-9-24(14-20(25,2)3)13-16-5-4-6-17(21)11-16/h4-6,11-12H,7-10,13-14H2,1-3H3,(H,22,23)
InChIKeyFNHRQPZQFSNDEE-UHFFFAOYSA-N
MW374.92 g/mol
LogP3.06
Rot. Bonds3

About [4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone

[4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone (PubChem CID 123970390) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone
PubChem CID123970390
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name[4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone
SMILESCC1=CNC(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2(C)C)=NCC1
InChIInChI=1S/C20H27ClN4O/c1-15-7-8-22-18(23-12-15)19(26)25-10-9-24(14-20(25,2)3)13-16-5-4-6-17(21)11-16/h4-6,11-12H,7-10,13-14H2,1-3H3,(H,22,23)
InChIKeyFNHRQPZQFSNDEE-UHFFFAOYSA-N
XLogP3.06
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 123327542
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(6-cyclopropyl-2-pyridinyl)methanone
CID 123801412
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 123280756
[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-isoquinolin-3-ylmethanone
CID 123316714
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 45228793
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51176978
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
(4-chloro-1-methylpyrazol-3-yl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279143
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479074

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone (CID 123970390) is [4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone is CC1=CNC(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2(C)C)=NCC1.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone?
The InChIKey is FNHRQPZQFSNDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O/c1-15-7-8-22-18(23-12-15)19(26)25-10-9-24(14-20(25,2)3)13-16-5-4-6-17(21)11-16/h4-6,11-12H,7-10,13-14H2,1-3H3,(H,22,23).
What are the key properties of [4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone?
[4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone has a molecular weight of 374.92 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]-2,2-dimethylpiperazin-1-yl]-(6-methyl-4,5-dihydro-1H-1,3-diazepin-2-yl)methanone is sourced from PubChem (CID 123970390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).