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

C11H16BrN3O — CID 107975383

IUPACN-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCC2(CCBr)CC2)c1
InChIInChI=1S/C11H16BrN3O/c1-15-6-9(14-8-15)10(16)13-7-11(2-3-11)4-5-12/h6,8H,2-5,7H2,1H3,(H,13,16)
InChIKeyWRDGPSQULHZRGV-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.72
Rot. Bonds5

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

N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide (PubChem CID 107975383) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide
PubChem CID107975383
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCC2(CCBr)CC2)c1
InChIInChI=1S/C11H16BrN3O/c1-15-6-9(14-8-15)10(16)13-7-11(2-3-11)4-5-12/h6,8H,2-5,7H2,1H3,(H,13,16)
InChIKeyWRDGPSQULHZRGV-UHFFFAOYSA-N
XLogP1.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.72
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

US10022354, Example 19
CID 121279557
US10022354, Example 204
CID 121279712
5-bromo-7H,8H-imidazo(1,5-a)pyrazin-8-one
CID 71414471
N-cyclopentyl-3-methylimidazole-4-carboxamide
CID 110848735
US11130748, Example 79
CID 129247086
1-cyclopropyl-N-(1-isopropylazetidin-3-yl)-1H-imidazole-4-carboxamide
CID 132210986
2-cyclopropyl-1-[2-[cyclopropyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]imidazole-4-carboxamide
CID 97229133
N-cyclopropyl-3-methyl-N-(3-methylpentan-2-yl)imidazole-4-carboxamide
CID 119049404
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
N-[2-ethyl-2-(hydroxymethyl)butyl]-N,1-dimethyl-1H-imidazole-5-carboxamide
CID 131916022
N-(cycloheptylmethyl)-1-propan-2-ylimidazole-4-carboxamide
CID 137993587

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide (CID 107975383) is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NCC2(CCBr)CC2)c1.
What is the InChIKey of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide?
The InChIKey is WRDGPSQULHZRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-15-6-9(14-8-15)10(16)13-7-11(2-3-11)4-5-12/h6,8H,2-5,7H2,1H3,(H,13,16).
What are the key properties of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide?
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide has a molecular weight of 286.17 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107975383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).