[4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone

C18H20ClN3O — CID 133373184

IUPAC[4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(CNc2ccnc(Cl)c2)cc1)N1CCCCC1
InChIInChI=1S/C18H20ClN3O/c19-17-12-16(8-9-20-17)21-13-14-4-6-15(7-5-14)18(23)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2,(H,20,21)
InChIKeyVBFSBXQERXRJOT-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.97
Rot. Bonds4

About [4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone

[4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 133373184) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is [4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone
PubChem CID133373184
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name[4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(CNc2ccnc(Cl)c2)cc1)N1CCCCC1
InChIInChI=1S/C18H20ClN3O/c19-17-12-16(8-9-20-17)21-13-14-4-6-15(7-5-14)18(23)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2,(H,20,21)
InChIKeyVBFSBXQERXRJOT-UHFFFAOYSA-N
XLogP3.97
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[4-(pyridin-4-ylmethylamino)-2-pyridinyl]methanone
CID 109213422
azetidin-1-yl-(2-chloro-4-pyridinyl)methanone
CID 58113908
2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid
CID 166247937
1-[4-[4-[(4-chlorophenyl)methylamino]pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209018
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-piperidin-1-ylmethanone
CID 168582571
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide
CID 60602338
[4-[(4-cyclopropyl-3-fluoroanilino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 119047392
[4-[(3,4-dimethoxyphenyl)methylamino]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204409
2-chloro-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]furan-3-carboxamide
CID 136536492
azepan-1-yl-[5-(benzylamino)-3-pyridinyl]methanone
CID 109231844
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone (CID 133373184) is [4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(CNc2ccnc(Cl)c2)cc1)N1CCCCC1.
What is the InChIKey of [4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is VBFSBXQERXRJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c19-17-12-16(8-9-20-17)21-13-14-4-6-15(7-5-14)18(23)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2,(H,20,21).
What are the key properties of [4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone?
[4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 329.83 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-chloro-4-pyridinyl)amino]methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 133373184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).