N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide

C17H18Cl2N4O — CID 18628746

IUPACN-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2nc(Cl)c(Cl)[nH]2)c1
InChIInChI=1S/C17H18Cl2N4O/c1-10(2)8-13(17(24)21-7-6-20)11-4-3-5-12(9-11)16-22-14(18)15(19)23-16/h3-5,9-10,13H,7-8H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyNZRLHCQRCCCGGU-UHFFFAOYSA-N
MW365.26 g/mol
LogP4.15
Rot. Bonds6

About N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide

N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide (PubChem CID 18628746) has the molecular formula C17H18Cl2N4O and a molecular weight of 365.26 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide
PubChem CID18628746
Molecular FormulaC17H18Cl2N4O
Molecular Weight365.26 g/mol
Exact Mass364.09
IUPAC NameN-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2nc(Cl)c(Cl)[nH]2)c1
InChIInChI=1S/C17H18Cl2N4O/c1-10(2)8-13(17(24)21-7-6-20)11-4-3-5-12(9-11)16-22-14(18)15(19)23-16/h3-5,9-10,13H,7-8H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyNZRLHCQRCCCGGU-UHFFFAOYSA-N
XLogP4.15
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide?
The IUPAC name of N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide (CID 18628746) is N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide?
The canonical SMILES for N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2nc(Cl)c(Cl)[nH]2)c1.
What is the InChIKey of N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide?
The InChIKey is NZRLHCQRCCCGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O/c1-10(2)8-13(17(24)21-7-6-20)11-4-3-5-12(9-11)16-22-14(18)15(19)23-16/h3-5,9-10,13H,7-8H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide?
N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide has a molecular weight of 365.26 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide is sourced from PubChem (CID 18628746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).