N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide

C18H34BrNO — CID 106288113

IUPACN-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCC(Br)C(CC)CC)CC1
InChIInChI=1S/C18H34BrNO/c1-4-7-8-14-9-11-16(12-10-14)18(21)20-13-17(19)15(5-2)6-3/h14-17H,4-13H2,1-3H3,(H,20,21)
InChIKeyBXMDZSAALLMVOG-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.30
Rot. Bonds9

About N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide

N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide (PubChem CID 106288113) has the molecular formula C18H34BrNO and a molecular weight of 360.38 g/mol. Its IUPAC name is N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide
PubChem CID106288113
Molecular FormulaC18H34BrNO
Molecular Weight360.38 g/mol
Exact Mass359.18
IUPAC NameN-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCC(Br)C(CC)CC)CC1
InChIInChI=1S/C18H34BrNO/c1-4-7-8-14-9-11-16(12-10-14)18(21)20-13-17(19)15(5-2)6-3/h14-17H,4-13H2,1-3H3,(H,20,21)
InChIKeyBXMDZSAALLMVOG-UHFFFAOYSA-N
XLogP5.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-3-ethylpentyl)cyclohexanecarboxamide
CID 106288109
N-(2-amino-3-hydroxybutyl)-4-butylcyclohexane-1-carboxamide
CID 64542116
N-(3-bromobutyl)-4-butylcyclohexane-1-carboxamide
CID 114312510
N-(2-bromo-3-ethylpentyl)-3,3-difluorocyclopentane-1-carboxamide
CID 114226698
N-(2-amino-2-methylpropyl)-4-butylcyclohexane-1-carboxamide
CID 81482758
N-(2-amino-2-methylpropyl)-4-butylcyclohexane-1-carboxamide;hydrochloride
CID 119629586
N-(1-bromopropan-2-yl)-4-butylcyclohexane-1-carboxamide
CID 114310551
4-butylcyclohexane-1-carbohydrazide
CID 2063620
propan-2-yl 2-[(4-butylcyclohexanecarbonyl)amino]acetate
CID 56551069
N-[(3-aminocyclobutyl)methyl]-4-butylcyclohexane-1-carboxamide
CID 66004520
N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide
CID 106145391
N-(5-bromopentan-2-yl)-4-butylcyclohexane-1-carboxamide
CID 113276065

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide?
The IUPAC name of N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide (CID 106288113) is N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide?
The canonical SMILES for N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NCC(Br)C(CC)CC)CC1.
What is the InChIKey of N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide?
The InChIKey is BXMDZSAALLMVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34BrNO/c1-4-7-8-14-9-11-16(12-10-14)18(21)20-13-17(19)15(5-2)6-3/h14-17H,4-13H2,1-3H3,(H,20,21).
What are the key properties of N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide?
N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide has a molecular weight of 360.38 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-ethylpentyl)-4-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 106288113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).