N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide

C16H17BrN2O — CID 166423961

IUPACN-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cccc(Br)c1)C1CCCC1C#N
InChIInChI=1S/C16H17BrN2O/c1-2-16(20)19(15-8-4-6-13(15)10-18)11-12-5-3-7-14(17)9-12/h2-3,5,7,9,13,15H,1,4,6,8,11H2
InChIKeyDRQXWWSPMBYIBI-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.66
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide

N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide (PubChem CID 166423961) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide
PubChem CID166423961
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC NameN-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cccc(Br)c1)C1CCCC1C#N
InChIInChI=1S/C16H17BrN2O/c1-2-16(20)19(15-8-4-6-13(15)10-18)11-12-5-3-7-14(17)9-12/h2-3,5,7,9,13,15H,1,4,6,8,11H2
InChIKeyDRQXWWSPMBYIBI-UHFFFAOYSA-N
XLogP3.66
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromophenyl)methyl-methylamino]cyclopentane-1-carboxylic acid
CID 63072969
N-benzyl-N-cyclopropylprop-2-enamide
CID 43616578
N-[(3-bromophenyl)methyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide
CID 55858537
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-hydroxybenzamide
CID 112817182
N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide
CID 166421492
N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide
CID 166431573
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(methylamino)acetamide;hydrochloride
CID 119715240
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830541
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 3794027
N-[(3-bromophenyl)methyl]-N-cyclopropylpiperidine-3-carboxamide;hydrochloride
CID 119284886
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119715258
N-[(3-bromophenyl)methyl]-5-[(2-cyanophenoxy)methyl]-N-cyclopropylfuran-2-carboxamide
CID 55829467

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide (CID 166423961) is N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide is C=CC(=O)N(Cc1cccc(Br)c1)C1CCCC1C#N.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide?
The InChIKey is DRQXWWSPMBYIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-2-16(20)19(15-8-4-6-13(15)10-18)11-12-5-3-7-14(17)9-12/h2-3,5,7,9,13,15H,1,4,6,8,11H2.
What are the key properties of N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide?
N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide has a molecular weight of 333.23 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide is sourced from PubChem (CID 166423961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).