(2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C17H24ClN3O — CID 91800553

IUPAC(2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1
InChIInChI=1S/C17H24ClN3O/c1-19-7-4-10-21(12-11-19)17(22)15-6-5-14(13-16(15)18)20-8-2-3-9-20/h5-6,13H,2-4,7-12H2,1H3
InChIKeyPETPFHJBLGYDPJ-UHFFFAOYSA-N
MW321.85 g/mol
LogP2.72
Rot. Bonds2

About (2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 91800553) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is (2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID91800553
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name(2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1
InChIInChI=1S/C17H24ClN3O/c1-19-7-4-10-21(12-11-19)17(22)15-6-5-14(13-16(15)18)20-8-2-3-9-20/h5-6,13H,2-4,7-12H2,1H3
InChIKeyPETPFHJBLGYDPJ-UHFFFAOYSA-N
XLogP2.72
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone 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

(2-amino-5-piperidin-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 23610433
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 16644825
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
[4-(3-chloro-4-methoxyphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 113077108
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
azetidin-1-yl-(2-chloro-4-iodophenyl)methanone
CID 172647056
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
(2-chloro-4-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 100520261
(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 91800553) is (2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1.
What is the InChIKey of (2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is PETPFHJBLGYDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-19-7-4-10-21(12-11-19)17(22)15-6-5-14(13-16(15)18)20-8-2-3-9-20/h5-6,13H,2-4,7-12H2,1H3.
What are the key properties of (2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 321.85 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyrrolidin-1-ylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 91800553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).