N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide

C17H23N3O — CID 79158740

IUPACN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide
SMILESCc1cc(C#CCN)ccc1NC(=O)N1CCCC(C)C1
InChIInChI=1S/C17H23N3O/c1-13-5-4-10-20(12-13)17(21)19-16-8-7-15(6-3-9-18)11-14(16)2/h7-8,11,13H,4-5,9-10,12,18H2,1-2H3,(H,19,21)
InChIKeyHDBUOIJALLNSHG-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.57
Rot. Bonds1

About N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide

N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide (PubChem CID 79158740) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide
PubChem CID79158740
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide
SMILESCc1cc(C#CCN)ccc1NC(=O)N1CCCC(C)C1
InChIInChI=1S/C17H23N3O/c1-13-5-4-10-20(12-13)17(21)19-16-8-7-15(6-3-9-18)11-14(16)2/h7-8,11,13H,4-5,9-10,12,18H2,1-2H3,(H,19,21)
InChIKeyHDBUOIJALLNSHG-UHFFFAOYSA-N
XLogP2.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 82750737
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 65311065
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide
CID 79161151
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]morpholine-4-carboxamide
CID 79151985
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181388
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 79158595
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813432
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide
CID 79161052
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-(oxolan-2-yl)propanamide
CID 65160457
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-tert-butylsulfanylacetamide
CID 60814387
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-methylpiperidine-1-carboxamide
CID 102821734
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidine-1-carboxamide
CID 79158748

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide (CID 79158740) is N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide is Cc1cc(C#CCN)ccc1NC(=O)N1CCCC(C)C1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide?
The InChIKey is HDBUOIJALLNSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-5-4-10-20(12-13)17(21)19-16-8-7-15(6-3-9-18)11-14(16)2/h7-8,11,13H,4-5,9-10,12,18H2,1-2H3,(H,19,21).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide?
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 79158740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).