4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide

C15H17BrN2O2 — CID 78997563

IUPAC4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)N(CC#N)C1CCCC1
InChIInChI=1S/C15H17BrN2O2/c1-20-14-10-11(16)6-7-13(14)15(19)18(9-8-17)12-4-2-3-5-12/h6-7,10,12H,2-5,9H2,1H3
InChIKeyZDERALNFSNWRTQ-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.37
Rot. Bonds4

About 4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide

4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide (PubChem CID 78997563) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide
PubChem CID78997563
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)N(CC#N)C1CCCC1
InChIInChI=1S/C15H17BrN2O2/c1-20-14-10-11(16)6-7-13(14)15(19)18(9-8-17)12-4-2-3-5-12/h6-7,10,12H,2-5,9H2,1H3
InChIKeyZDERALNFSNWRTQ-UHFFFAOYSA-N
XLogP3.37
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide
CID 113296051
4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide
CID 113296216
4-bromo-N-(cyanomethyl)-2-methoxy-N-propan-2-ylbenzamide
CID 80548287
ethyl 2-[(4-bromo-2-methoxybenzoyl)-cyclopropylamino]acetate
CID 78987795
4-chloro-N-(cyanomethyl)-N-cyclopentyl-2-methylbenzamide
CID 103780332
4-bromo-N-cyclopropyl-2-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 78987908
2-bromo-N-(cyanomethyl)-N-cyclopentylfuran-3-carboxamide
CID 106852142
N-(2-bromoethyl)-N-cyclopentyl-2,4-dimethoxybenzamide
CID 80652711
4-bromo-2-methoxy-N-methyl-N-piperidin-3-ylbenzamide
CID 115369622
N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide
CID 47796126
4-bromo-2-methoxy-N-methyl-N-(4-oxocyclohexyl)benzamide
CID 115369123
4-bromo-2-methoxy-N-methyl-N-(oxan-4-ylmethyl)benzamide
CID 115369278

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide?
The IUPAC name of 4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide (CID 78997563) is 4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide.
What is the SMILES notation for 4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide?
The canonical SMILES for 4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide is COc1cc(Br)ccc1C(=O)N(CC#N)C1CCCC1.
What is the InChIKey of 4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide?
The InChIKey is ZDERALNFSNWRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-20-14-10-11(16)6-7-13(14)15(19)18(9-8-17)12-4-2-3-5-12/h6-7,10,12H,2-5,9H2,1H3.
What are the key properties of 4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide?
4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide has a molecular weight of 337.22 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide is sourced from PubChem (CID 78997563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).