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

C16H21N3O — CID 79163308

IUPACN-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2ccccc2C#CCN)CC1
InChIInChI=1S/C16H21N3O/c1-13-8-11-19(12-9-13)16(20)18-15-7-3-2-5-14(15)6-4-10-17/h2-3,5,7,13H,8-12,17H2,1H3,(H,18,20)
InChIKeyCGNJTSWFVADDJS-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.26
Rot. Bonds1

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

N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide (PubChem CID 79163308) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide
PubChem CID79163308
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide
SMILESCC1CCN(C(=O)Nc2ccccc2C#CCN)CC1
InChIInChI=1S/C16H21N3O/c1-13-8-11-19(12-9-13)16(20)18-15-7-3-2-5-14(15)6-4-10-17/h2-3,5,7,13H,8-12,17H2,1H3,(H,18,20)
InChIKeyCGNJTSWFVADDJS-UHFFFAOYSA-N
XLogP2.26
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 79163303
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylpiperidine-1-carboxamide
CID 79163125
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 82750737
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-methylpiperidine-1-carboxamide
CID 102821734
4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide
CID 111566379
4-methyl-N-(2-propan-2-ylphenyl)piperidine-1-carboxamide
CID 108987988
N-[2-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 115581860
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidine-1-carboxamide
CID 79158748
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 107524415
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-ethylbutanamide
CID 60804807
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylpiperidine-1-carboxamide
CID 107800956
N-(2-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 46366138

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide (CID 79163308) is N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide is CC1CCN(C(=O)Nc2ccccc2C#CCN)CC1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide?
The InChIKey is CGNJTSWFVADDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13-8-11-19(12-9-13)16(20)18-15-7-3-2-5-14(15)6-4-10-17/h2-3,5,7,13H,8-12,17H2,1H3,(H,18,20).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide?
N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 79163308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).