1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide

C16H24ClN3O — CID 114847185

IUPAC1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide
SMILESCC(C)NCc1ccc(Cl)cc1N1CCCC(C(N)=O)C1
InChIInChI=1S/C16H24ClN3O/c1-11(2)19-9-12-5-6-14(17)8-15(12)20-7-3-4-13(10-20)16(18)21/h5-6,8,11,13,19H,3-4,7,9-10H2,1-2H3,(H2,18,21)
InChIKeyYYGUNXHNMACEHX-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.54
Rot. Bonds5

About 1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide

1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide (PubChem CID 114847185) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide
PubChem CID114847185
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide
SMILESCC(C)NCc1ccc(Cl)cc1N1CCCC(C(N)=O)C1
InChIInChI=1S/C16H24ClN3O/c1-11(2)19-9-12-5-6-14(17)8-15(12)20-7-3-4-13(10-20)16(18)21/h5-6,8,11,13,19H,3-4,7,9-10H2,1-2H3,(H2,18,21)
InChIKeyYYGUNXHNMACEHX-UHFFFAOYSA-N
XLogP2.54
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-4-yl]ethanol
CID 106836700
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 114849158
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 114848744
[1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 114848729
N-[[5-chloro-2-(3-ethylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 114848465
1-[2-[(cyclopropylamino)methyl]phenyl]piperidine-3-carboxamide
CID 43280219
1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]piperidine-3-carboxamide
CID 78936080
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 114847574
N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine
CID 114847751
(3S)-1-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 97220549
1-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]piperidine-3-carboxamide
CID 43283894
N-[[4-chloro-2-(2,5-dimethylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 114852030

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide (CID 114847185) is 1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide is CC(C)NCc1ccc(Cl)cc1N1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide?
The InChIKey is YYGUNXHNMACEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-11(2)19-9-12-5-6-14(17)8-15(12)20-7-3-4-13(10-20)16(18)21/h5-6,8,11,13,19H,3-4,7,9-10H2,1-2H3,(H2,18,21).
What are the key properties of 1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide?
1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 309.84 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 114847185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).