1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide

C17H27N3O — CID 62121170

IUPAC1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide
SMILESCc1cc(CNC(C)C)ccc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C17H27N3O/c1-12(2)19-11-14-4-5-16(13(3)10-14)20-8-6-15(7-9-20)17(18)21/h4-5,10,12,15,19H,6-9,11H2,1-3H3,(H2,18,21)
InChIKeyQKRGSZHFYFTFKF-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.19
Rot. Bonds5

About 1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide

1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide (PubChem CID 62121170) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide
PubChem CID62121170
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide
SMILESCc1cc(CNC(C)C)ccc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C17H27N3O/c1-12(2)19-11-14-4-5-16(13(3)10-14)20-8-6-15(7-9-20)17(18)21/h4-5,10,12,15,19H,6-9,11H2,1-3H3,(H2,18,21)
InChIKeyQKRGSZHFYFTFKF-UHFFFAOYSA-N
XLogP2.19
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methyl-4-thiomorpholin-4-ylphenyl)methyl]propan-2-amine
CID 62121009
[1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-3-yl]methanol
CID 62120166
N-[[4-(3,4-dimethylpiperazin-1-yl)-3-methylphenyl]methyl]propan-2-amine
CID 63635862
N-[[3-methyl-4-(2-methylmorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 55040210
1-[2-fluoro-4-(propylaminomethyl)phenyl]piperidine-4-carboxamide
CID 43280798
1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]pyrazole-3-carboxamide
CID 64782497
1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenyl]piperidin-4-ol
CID 84754741
N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 43280276
N-[[4-(azepan-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63061231
N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylphenyl]methyl]propan-2-amine
CID 64575732
[3-methyl-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methanol
CID 103498515
2-methyl-N-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 62120126

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide (CID 62121170) is 1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide is Cc1cc(CNC(C)C)ccc1N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is QKRGSZHFYFTFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-12(2)19-11-14-4-5-16(13(3)10-14)20-8-6-15(7-9-20)17(18)21/h4-5,10,12,15,19H,6-9,11H2,1-3H3,(H2,18,21).
What are the key properties of 1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide?
1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 289.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 62121170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).