1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one

C19H25ClN2O2 — CID 166618545

IUPAC1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(=O)N1CCC(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H25ClN2O2/c20-17-7-5-15(6-8-17)12-16-9-11-22(13-16)19(24)14-21-10-3-1-2-4-18(21)23/h5-8,16H,1-4,9-14H2
InChIKeyMEXUWHAALSYBHP-UHFFFAOYSA-N
MW348.87 g/mol
LogP3.13
Rot. Bonds4

About 1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one

1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 166618545) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is 1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
PubChem CID166618545
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(=O)N1CCC(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H25ClN2O2/c20-17-7-5-15(6-8-17)12-16-9-11-22(13-16)19(24)14-21-10-3-1-2-4-18(21)23/h5-8,16H,1-4,9-14H2
InChIKeyMEXUWHAALSYBHP-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 97270431
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 54878752
1-[3-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 166623630
2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97132995
1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
CID 55886637
1-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 63263320
1-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride
CID 119544452
1-[2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl]pyrrolidin-2-one
CID 56817626
1-[2-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 124973618
1-[2-[(3R)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 124990216
1-[3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 166613591
1-[2-oxo-2-(3-pyrrolidin-1-ylazepan-1-yl)ethyl]azocan-2-one
CID 56783393

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one (CID 166618545) is 1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one is O=C1CCCCCN1CC(=O)N1CCC(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is MEXUWHAALSYBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c20-17-7-5-15(6-8-17)12-16-9-11-22(13-16)19(24)14-21-10-3-1-2-4-18(21)23/h5-8,16H,1-4,9-14H2.
What are the key properties of 1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one?
1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 348.87 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 166618545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).