N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide

C20H21BrN4O2 — CID 24759505

IUPACN-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide
SMILESCC(C)(O)c1[nH]c(C(=O)Nc2ccc(Br)cc2C2=CCCCC2)nc1C#N
InChIInChI=1S/C20H21BrN4O2/c1-20(2,27)17-16(11-22)23-18(25-17)19(26)24-15-9-8-13(21)10-14(15)12-6-4-3-5-7-12/h6,8-10,27H,3-5,7H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyFCVIKGORKQPKHC-UHFFFAOYSA-N
MW429.32 g/mol
LogP4.48
Rot. Bonds4

About N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide

N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide (PubChem CID 24759505) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide
PubChem CID24759505
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC NameN-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide
SMILESCC(C)(O)c1[nH]c(C(=O)Nc2ccc(Br)cc2C2=CCCCC2)nc1C#N
InChIInChI=1S/C20H21BrN4O2/c1-20(2,27)17-16(11-22)23-18(25-17)19(26)24-15-9-8-13(21)10-14(15)12-6-4-3-5-7-12/h6,8-10,27H,3-5,7H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyFCVIKGORKQPKHC-UHFFFAOYSA-N
XLogP4.48
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide (CID 24759505) is N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide is CC(C)(O)c1[nH]c(C(=O)Nc2ccc(Br)cc2C2=CCCCC2)nc1C#N.
What is the InChIKey of N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide?
The InChIKey is FCVIKGORKQPKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c1-20(2,27)17-16(11-22)23-18(25-17)19(26)24-15-9-8-13(21)10-14(15)12-6-4-3-5-7-12/h6,8-10,27H,3-5,7H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide?
N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide has a molecular weight of 429.32 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-5-(2-hydroxypropan-2-yl)-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24759505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).