[4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone

C20H23ClN2O — CID 52703546

IUPAC[4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone
SMILESCc1cccc(CNc2cc(Cl)ccc2C(=O)N2CCCCC2)c1
InChIInChI=1S/C20H23ClN2O/c1-15-6-5-7-16(12-15)14-22-19-13-17(21)8-9-18(19)20(24)23-10-3-2-4-11-23/h5-9,12-13,22H,2-4,10-11,14H2,1H3
InChIKeyFIRSUVVUKMYJGB-UHFFFAOYSA-N
MW342.87 g/mol
LogP4.89
Rot. Bonds4

About [4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone

[4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone (PubChem CID 52703546) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is [4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone
PubChem CID52703546
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name[4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone
SMILESCc1cccc(CNc2cc(Cl)ccc2C(=O)N2CCCCC2)c1
InChIInChI=1S/C20H23ClN2O/c1-15-6-5-7-16(12-15)14-22-19-13-17(21)8-9-18(19)20(24)23-10-3-2-4-11-23/h5-9,12-13,22H,2-4,10-11,14H2,1H3
InChIKeyFIRSUVVUKMYJGB-UHFFFAOYSA-N
XLogP4.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-chloro-2-(pyrrolidine-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide
CID 55896895
N-[3-[[[2-[5-chloro-2-(piperidine-1-carbonyl)anilino]acetyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 60537264
5-chloro-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 28553559
[6-chloro-4-[(3-methylphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333971
[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322449
[2-chloro-4-[(3-methylphenyl)methylamino]phenyl]-morpholin-4-ylmethanone
CID 60538980
3-amino-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]propanamide
CID 119283029
2-[5-chloro-2-(piperidine-1-carbonyl)anilino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 60537314
azepan-1-yl-[5-[(3-methylphenyl)methylamino]pyrazin-2-yl]methanone
CID 109280403
[4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 22493345
2-[5-chloro-2-(piperidine-1-carbonyl)anilino]-N-(4-propan-2-ylphenyl)acetamide
CID 55898218
[4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 111770354

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone (CID 52703546) is [4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone is Cc1cccc(CNc2cc(Cl)ccc2C(=O)N2CCCCC2)c1.
What is the InChIKey of [4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is FIRSUVVUKMYJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-15-6-5-7-16(12-15)14-22-19-13-17(21)8-9-18(19)20(24)23-10-3-2-4-11-23/h5-9,12-13,22H,2-4,10-11,14H2,1H3.
What are the key properties of [4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone?
[4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 342.87 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 52703546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).