4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile

C19H18ClN3O — CID 45268599

IUPAC4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESCN1C[C@@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C19H18ClN3O/c1-22-13-17(10-19(22)24)23(12-14-5-3-2-4-6-14)16-8-7-15(11-21)18(20)9-16/h2-9,17H,10,12-13H2,1H3/t17-/m0/s1
InChIKeyILQXPYNQBBBDKC-KRWDZBQOSA-N
MW339.83 g/mol
LogP3.45
Rot. Bonds4

About 4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile

4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile (PubChem CID 45268599) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile
PubChem CID45268599
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESCN1C[C@@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C19H18ClN3O/c1-22-13-17(10-19(22)24)23(12-14-5-3-2-4-6-14)16-8-7-15(11-21)18(20)9-16/h2-9,17H,10,12-13H2,1H3/t17-/m0/s1
InChIKeyILQXPYNQBBBDKC-KRWDZBQOSA-N
XLogP3.45
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile (CID 45268599) is 4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile is CN1C[C@@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The InChIKey is ILQXPYNQBBBDKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-22-13-17(10-19(22)24)23(12-14-5-3-2-4-6-14)16-8-7-15(11-21)18(20)9-16/h2-9,17H,10,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile has a molecular weight of 339.83 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 45268599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).