N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide

C12H18BrN3O — CID 107975123

IUPACN-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCC2CCCCC2Br)c1
InChIInChI=1S/C12H18BrN3O/c1-16-7-11(15-8-16)12(17)14-6-9-4-2-3-5-10(9)13/h7-10H,2-6H2,1H3,(H,14,17)
InChIKeyRXACZZWYBWSPHD-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.10
Rot. Bonds3

About N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide

N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide (PubChem CID 107975123) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide
PubChem CID107975123
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC NameN-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCC2CCCCC2Br)c1
InChIInChI=1S/C12H18BrN3O/c1-16-7-11(15-8-16)12(17)14-6-9-4-2-3-5-10(9)13/h7-10H,2-6H2,1H3,(H,14,17)
InChIKeyRXACZZWYBWSPHD-UHFFFAOYSA-N
XLogP2.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US10858362, Example 85
CID 122652381
N-cyclopentyl-3-methylimidazole-4-carboxamide
CID 110848735
N-(3-Methylbutyl)-5H6H7H8H-imidazo[12-A]pyridine-2-carboxamide
CID 71838055
N-(cyclohexylmethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 53167903
(1S,11R)-2-(1-methylimidazole-4-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201218
3-methyl-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]imidazole-4-carboxamide
CID 125526677
N-[(3,3-difluorocyclobutyl)methyl]-1-methylimidazole-4-carboxamide
CID 126770942
(1-methylimidazol-4-yl)-[(3R)-3-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 129348989
N-(cycloheptylmethyl)-1-propan-2-ylimidazole-4-carboxamide
CID 137993587
(3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one
CID 164635145
N-((1r,4r)-4-aminocyclohexyl)-1-ethyl-1H-imidazole-4-carboxamide
CID 132228106
1-(2-aminoethyl)-N-[3-(trifluoromethyl)cyclohexyl]imidazole-4-carboxamide
CID 107496645

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide (CID 107975123) is N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NCC2CCCCC2Br)c1.
What is the InChIKey of N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide?
The InChIKey is RXACZZWYBWSPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-16-7-11(15-8-16)12(17)14-6-9-4-2-3-5-10(9)13/h7-10H,2-6H2,1H3,(H,14,17).
What are the key properties of N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide?
N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107975123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).