N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide

C16H20BrNO3 — CID 114317356

IUPACN-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC1CCCCC1CBr)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H20BrNO3/c17-8-12-3-1-2-4-13(12)9-18-16(19)11-5-6-14-15(7-11)21-10-20-14/h5-7,12-13H,1-4,8-10H2,(H,18,19)
InChIKeySDVMRRZLLAKXHR-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.35
Rot. Bonds4

About N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 114317356) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID114317356
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC NameN-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC1CCCCC1CBr)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H20BrNO3/c17-8-12-3-1-2-4-13(12)9-18-16(19)11-5-6-14-15(7-11)21-10-20-14/h5-7,12-13H,1-4,8-10H2,(H,18,19)
InChIKeySDVMRRZLLAKXHR-UHFFFAOYSA-N
XLogP3.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.35
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

N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313884
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 120944561
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106123022
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide
CID 114317430
N-[(3-methylpiperidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 114699978
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide
CID 114317296
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-fluoro-4-methoxybenzamide
CID 114317199
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 58098004
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 120943158
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136528888

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 114317356) is N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCC1CCCCC1CBr)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SDVMRRZLLAKXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-8-12-3-1-2-4-13(12)9-18-16(19)11-5-6-14-15(7-11)21-10-20-14/h5-7,12-13H,1-4,8-10H2,(H,18,19).
What are the key properties of N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 354.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 114317356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).