2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane

C30H33Br2NO3 — CID 159775588

IUPAC2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane
SMILESC#CC1CCCC1.CON(C)C(=O)c1ccccc1Br.O=C(C#CC1CCCC1)c1ccccc1Br
InChIInChI=1S/C14H13BrO.C9H10BrNO2.C7H10/c15-13-8-4-3-7-12(13)14(16)10-9-11-5-1-2-6-11;1-11(13-2)9(12)7-5-3-4-6-8(7)10;1-2-7-5-3-4-6-7/h3-4,7-8,11H,1-2,5-6H2;3-6H,1-2H3;1,7H,3-6H2
InChIKeyNGRSJSMASYLVJS-UHFFFAOYSA-N
MW615.41 g/mol
LogP7.72
Rot. Bonds3

About 2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane

2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane (PubChem CID 159775588) has the molecular formula C30H33Br2NO3 and a molecular weight of 615.41 g/mol. Its IUPAC name is 2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane.

Molecular Properties

Compound Name2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane
PubChem CID159775588
Molecular FormulaC30H33Br2NO3
Molecular Weight615.41 g/mol
Exact Mass613.08
IUPAC Name2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane
SMILESC#CC1CCCC1.CON(C)C(=O)c1ccccc1Br.O=C(C#CC1CCCC1)c1ccccc1Br
InChIInChI=1S/C14H13BrO.C9H10BrNO2.C7H10/c15-13-8-4-3-7-12(13)14(16)10-9-11-5-1-2-6-11;1-11(13-2)9(12)7-5-3-4-6-8(7)10;1-2-7-5-3-4-6-7/h3-4,7-8,11H,1-2,5-6H2;3-6H,1-2H3;1,7H,3-6H2
InChIKeyNGRSJSMASYLVJS-UHFFFAOYSA-N
XLogP7.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.41
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-methoxy-N-methylbenzamide
CID 46318655
2-bromo-N-cycloheptyl-N-methylbenzamide
CID 43409214
2-bromo-N,N-dicyclopentylbenzamide
CID 67873213
3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide
CID 87521421
methyl 2-(2-cyclohexylethynyl)benzoate
CID 50900175
2-hydroxybenzoic acid;2-hydroxy-N-methoxy-N-methylbenzamide
CID 158439697
2-(aminomethyl)-N-methoxy-N-methylbenzamide
CID 82505220
2-bromo-N-(1-cyclopropylethyl)-N-methylbenzamide
CID 43420538
1-N,4-N-dimethoxy-1-N,4-N-dimethylnaphthalene-1,4-dicarboxamide
CID 71406304
2-bromo-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 55187214
4-bromo-2,3-difluoro-N-methoxy-N-methylbenzamide
CID 171366673
2-bromo-N-[2-[cyclopentyl(methyl)amino]ethyl]benzamide
CID 63316134

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane?
The IUPAC name of 2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane (CID 159775588) is 2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane.
What is the SMILES notation for 2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane?
The canonical SMILES for 2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane is C#CC1CCCC1.CON(C)C(=O)c1ccccc1Br.O=C(C#CC1CCCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane?
The InChIKey is NGRSJSMASYLVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO.C9H10BrNO2.C7H10/c15-13-8-4-3-7-12(13)14(16)10-9-11-5-1-2-6-11;1-11(13-2)9(12)7-5-3-4-6-8(7)10;1-2-7-5-3-4-6-7/h3-4,7-8,11H,1-2,5-6H2;3-6H,1-2H3;1,7H,3-6H2.
What are the key properties of 2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane?
2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane has a molecular weight of 615.41 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methoxy-N-methylbenzamide;1-(2-bromophenyl)-3-cyclopentylprop-2-yn-1-one;ethynylcyclopentane is sourced from PubChem (CID 159775588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).