N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide

C16H18N4O — CID 60804470

IUPACN-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide
SMILESCc1cc(NC(=O)CCn2ccnc2)ccc1C#CCN
InChIInChI=1S/C16H18N4O/c1-13-11-15(5-4-14(13)3-2-7-17)19-16(21)6-9-20-10-8-18-12-20/h4-5,8,10-12H,6-7,9,17H2,1H3,(H,19,21)
InChIKeyAUARLJJCXQQLQW-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.53
Rot. Bonds4

About N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide

N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide (PubChem CID 60804470) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide
PubChem CID60804470
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide
SMILESCc1cc(NC(=O)CCn2ccnc2)ccc1C#CCN
InChIInChI=1S/C16H18N4O/c1-13-11-15(5-4-14(13)3-2-7-17)19-16(21)6-9-20-10-8-18-12-20/h4-5,8,10-12H,6-7,9,17H2,1H3,(H,19,21)
InChIKeyAUARLJJCXQQLQW-UHFFFAOYSA-N
XLogP1.53
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-pyrazol-1-ylpropanamide
CID 60804474
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide
CID 62715474
N-(3-amino-4-chlorophenyl)-3-imidazol-1-ylpropanamide
CID 16791927
N-(4-hydroxyphenyl)-3-imidazol-1-ylpropanamide
CID 28739593
N-(2,3-dimethylphenyl)-3-imidazol-1-ylpropanamide
CID 46339273
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]thiadiazole-5-carboxamide
CID 65214935
3-imidazol-1-yl-N-(4-sulfamoylphenyl)propanamide
CID 60647736
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-imidazol-1-ylpropanamide
CID 61013976
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide
CID 54922812
N-(6-bromo-3-pyridinyl)-3-imidazol-1-ylpropanamide
CID 103789490
N-(4-fluoro-2-methylphenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124285
N-(3,4-dihydro-1H-isochromen-6-yl)-3-imidazol-1-ylpropanamide
CID 166244983

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide (CID 60804470) is N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide is Cc1cc(NC(=O)CCn2ccnc2)ccc1C#CCN.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide?
The InChIKey is AUARLJJCXQQLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-13-11-15(5-4-14(13)3-2-7-17)19-16(21)6-9-20-10-8-18-12-20/h4-5,8,10-12H,6-7,9,17H2,1H3,(H,19,21).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide?
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide has a molecular weight of 282.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-imidazol-1-ylpropanamide is sourced from PubChem (CID 60804470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).