(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide

C17H19BrN2O — CID 8003624

IUPAC(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1cccc(Br)c1
InChIInChI=1S/C17H19BrN2O/c1-12-5-2-3-8-16(12)20-17(21)14(11-19)9-13-6-4-7-15(18)10-13/h4,6-7,9-10,12,16H,2-3,5,8H2,1H3,(H,20,21)/b14-9+/t12-,16+/m1/s1
InChIKeyDLVOQQBBGZSQMK-HAIRLQBDSA-N
MW347.26 g/mol
LogP4.05
Rot. Bonds3

About (E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide

(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide (PubChem CID 8003624) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
PubChem CID8003624
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1cccc(Br)c1
InChIInChI=1S/C17H19BrN2O/c1-12-5-2-3-8-16(12)20-17(21)14(11-19)9-13-6-4-7-15(18)10-13/h4,6-7,9-10,12,16H,2-3,5,8H2,1H3,(H,20,21)/b14-9+/t12-,16+/m1/s1
InChIKeyDLVOQQBBGZSQMK-HAIRLQBDSA-N
XLogP4.05
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
(E)-2-cyano-3-(3-fluorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 2713060
(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide
CID 7515644
2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 4532164
(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7515651
3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide
CID 3485460
(E)-3-[3-(4-chlorophenoxy)phenyl]-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7689722
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7040869
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275640
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275638
(E)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7481059

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide (CID 8003624) is (E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide is C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide?
The InChIKey is DLVOQQBBGZSQMK-HAIRLQBDSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-12-5-2-3-8-16(12)20-17(21)14(11-19)9-13-6-4-7-15(18)10-13/h4,6-7,9-10,12,16H,2-3,5,8H2,1H3,(H,20,21)/b14-9+/t12-,16+/m1/s1.
What are the key properties of (E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide?
(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide has a molecular weight of 347.26 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 8003624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).