(E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide

C16H20BrNO — CID 114550381

IUPAC(E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
SMILESCC1(C)CCC(NC(=O)/C=C/c2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO/c1-16(2)10-9-14(11-16)18-15(19)8-5-12-3-6-13(17)7-4-12/h3-8,14H,9-11H2,1-2H3,(H,18,19)/b8-5+
InChIKeyMASGVKVLXXCEIT-VMPITWQZSA-N
MW322.25 g/mol
LogP4.16
Rot. Bonds3

About (E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide (PubChem CID 114550381) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
PubChem CID114550381
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name(E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
SMILESCC1(C)CCC(NC(=O)/C=C/c2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO/c1-16(2)10-9-14(11-16)18-15(19)8-5-12-3-6-13(17)7-4-12/h3-8,14H,9-11H2,1-2H3,(H,18,19)/b8-5+
InChIKeyMASGVKVLXXCEIT-VMPITWQZSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide (CID 114550381) is (E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide is CC1(C)CCC(NC(=O)/C=C/c2ccc(Br)cc2)C1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide?
The InChIKey is MASGVKVLXXCEIT-VMPITWQZSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-16(2)10-9-14(11-16)18-15(19)8-5-12-3-6-13(17)7-4-12/h3-8,14H,9-11H2,1-2H3,(H,18,19)/b8-5+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide has a molecular weight of 322.25 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide is sourced from PubChem (CID 114550381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).