N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide

C17H23N3O — CID 82750737

IUPACN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide
SMILESCc1ccc(C#CCN)c(NC(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C17H23N3O/c1-13-7-8-15(6-3-9-18)16(11-13)19-17(21)20-10-4-5-14(2)12-20/h7-8,11,14H,4-5,9-10,12,18H2,1-2H3,(H,19,21)
InChIKeyRRYSWVSWLKIZQL-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.57
Rot. Bonds1

About N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide

N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide (PubChem CID 82750737) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide
PubChem CID82750737
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide
SMILESCc1ccc(C#CCN)c(NC(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C17H23N3O/c1-13-7-8-15(6-3-9-18)16(11-13)19-17(21)20-10-4-5-14(2)12-20/h7-8,11,14H,4-5,9-10,12,18H2,1-2H3,(H,19,21)
InChIKeyRRYSWVSWLKIZQL-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'}

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Related Compounds

N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 79158595
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 79158740
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyrrolidine-1-carboxamide
CID 82766359
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylpiperidine-1-carboxamide
CID 79163125
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 81111985
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]thiolane-2-carboxamide
CID 82766126
N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 79163308
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone
CID 81295346
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidine-1-carboxamide
CID 79158748
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826639
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-1-ethylcyclopentane-1-carboxamide
CID 82750507
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 65311065

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide (CID 82750737) is N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide is Cc1ccc(C#CCN)c(NC(=O)N2CCCC(C)C2)c1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide?
The InChIKey is RRYSWVSWLKIZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-7-8-15(6-3-9-18)16(11-13)19-17(21)20-10-4-5-14(2)12-20/h7-8,11,14H,4-5,9-10,12,18H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide?
N-[2-(3-aminoprop-1-ynyl)-5-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-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 82750737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).