N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide

C15H16N4O — CID 79287273

IUPACN-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C15H16N4O/c1-2-6-16-10-15(20)18-14-5-3-4-13(9-14)11-19-8-7-17-12-19/h1,3-5,7-9,12,16H,6,10-11H2,(H,18,20)
InChIKeyWUQLMMGECXRKHD-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.09
Rot. Bonds6

About N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide

N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide (PubChem CID 79287273) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide
PubChem CID79287273
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC NameN-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C15H16N4O/c1-2-6-16-10-15(20)18-14-5-3-4-13(9-14)11-19-8-7-17-12-19/h1,3-5,7-9,12,16H,6,10-11H2,(H,18,20)
InChIKeyWUQLMMGECXRKHD-UHFFFAOYSA-N
XLogP1.09
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 63679875
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]propanamide
CID 43696854
(1R)-2,2-dichloro-N-[3-(imidazol-1-ylmethyl)phenyl]-1-methylcyclopropane-1-carboxamide
CID 32557435
2-(2,4-dichlorophenyl)-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 32557297
3-(cyclopropylamino)-N-[3-(imidazol-1-ylmethyl)phenyl]propanamide
CID 60866364
N-[3-(imidazol-1-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982569
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]-2-methylbutanamide
CID 79797789
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 39030386
N-[3-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]propanamide
CID 79287328
N-[3-(imidazol-1-ylmethyl)phenyl]-2-phenylmethoxypropanamide
CID 47028953
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]butanediamide
CID 60846611
N-[3-(imidazol-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)benzamide
CID 155951666

Frequently Asked Questions

What is the IUPAC name of N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide (CID 79287273) is N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)Nc1cccc(Cn2ccnc2)c1.
What is the InChIKey of N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide?
The InChIKey is WUQLMMGECXRKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-2-6-16-10-15(20)18-14-5-3-4-13(9-14)11-19-8-7-17-12-19/h1,3-5,7-9,12,16H,6,10-11H2,(H,18,20).
What are the key properties of N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide?
N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide has a molecular weight of 268.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 79287273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).