1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one

C17H18ClN3O — CID 133351782

IUPAC1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(CNc2ccncc2Cl)cc1
InChIInChI=1S/C17H18ClN3O/c18-15-11-19-8-7-16(15)20-10-13-3-5-14(6-4-13)12-21-9-1-2-17(21)22/h3-8,11H,1-2,9-10,12H2,(H,19,20)
InChIKeyZUMUXWCXJURWFS-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.47
Rot. Bonds5

About 1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one

1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 133351782) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID133351782
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(CNc2ccncc2Cl)cc1
InChIInChI=1S/C17H18ClN3O/c18-15-11-19-8-7-16(15)20-10-13-3-5-14(6-4-13)12-21-9-1-2-17(21)22/h3-8,11H,1-2,9-10,12H2,(H,19,20)
InChIKeyZUMUXWCXJURWFS-UHFFFAOYSA-N
XLogP3.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-[[(5,6-dimethylpyridazin-3-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 133490165
1-[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]ethanol
CID 122159447
1-[(4-bromophenyl)methyl]azepan-2-one
CID 55137398
1-[(2-chloro-4-pyridinyl)methyl]azocan-2-one
CID 62471320
4-[(2-oxopyrrolidin-1-yl)methyl]-N-(2,4,5-trichlorophenyl)benzamide
CID 94872752
1-[[4-[(diethylsulfamoylamino)methyl]phenyl]methyl]-2-oxopyrrolidine
CID 87033069
1-[[4-(methoxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 146669613
N-(2,5-dichlorophenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 28633234
2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110917873
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
1-(2,4-dimethylphenyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100710403
4-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
CID 53278552

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one (CID 133351782) is 1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ccc(CNc2ccncc2Cl)cc1.
What is the InChIKey of 1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is ZUMUXWCXJURWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c18-15-11-19-8-7-16(15)20-10-13-3-5-14(6-4-13)12-21-9-1-2-17(21)22/h3-8,11H,1-2,9-10,12H2,(H,19,20).
What are the key properties of 1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one?
1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 315.80 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 133351782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).