N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide

C16H18ClN3O — CID 43048455

IUPACN-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC(c1ccc(Cl)cc1)c1nccn1C
InChIInChI=1S/C16H18ClN3O/c1-11(2)10-14(21)19-15(16-18-8-9-20(16)3)12-4-6-13(17)7-5-12/h4-10,15H,1-3H3,(H,19,21)
InChIKeyVRSZBFIFRUBZAS-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.25
Rot. Bonds4

About N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide

N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide (PubChem CID 43048455) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide
PubChem CID43048455
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC NameN-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC(c1ccc(Cl)cc1)c1nccn1C
InChIInChI=1S/C16H18ClN3O/c1-11(2)10-14(21)19-15(16-18-8-9-20(16)3)12-4-6-13(17)7-5-12/h4-10,15H,1-3H3,(H,19,21)
InChIKeyVRSZBFIFRUBZAS-UHFFFAOYSA-N
XLogP3.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
(E)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(furan-2-yl)prop-2-enamide
CID 46629130
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935
(E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 43016440
(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9247948
(2R)-2-amino-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide;hydrochloride
CID 119273847
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 25325592
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-cyclohexylurea
CID 110429557
5-chloro-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 25344825
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]cyclohexanecarboxamide
CID 25406313
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3,4-dichlorophenyl)urea
CID 24612413
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenylethyl)urea
CID 42954342

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide?
The IUPAC name of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide (CID 43048455) is N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NC(c1ccc(Cl)cc1)c1nccn1C.
What is the InChIKey of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide?
The InChIKey is VRSZBFIFRUBZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11(2)10-14(21)19-15(16-18-8-9-20(16)3)12-4-6-13(17)7-5-12/h4-10,15H,1-3H3,(H,19,21).
What are the key properties of N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide?
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide has a molecular weight of 303.79 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide is sourced from PubChem (CID 43048455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).