3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide

C22H23BrN2O3 — CID 67018660

IUPAC3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide
SMILESC=CCN(C(=O)c1cc(OC)ccc1Br)c1cc(C(=O)NC2CC2)ccc1C
InChIInChI=1S/C22H23BrN2O3/c1-4-11-25(22(27)18-13-17(28-3)9-10-19(18)23)20-12-15(6-5-14(20)2)21(26)24-16-7-8-16/h4-6,9-10,12-13,16H,1,7-8,11H2,2-3H3,(H,24,26)
InChIKeyIGQCQGVCQUOAFE-UHFFFAOYSA-N
MW443.34 g/mol
LogP4.49
Rot. Bonds7

About 3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide

3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide (PubChem CID 67018660) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide
PubChem CID67018660
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide
SMILESC=CCN(C(=O)c1cc(OC)ccc1Br)c1cc(C(=O)NC2CC2)ccc1C
InChIInChI=1S/C22H23BrN2O3/c1-4-11-25(22(27)18-13-17(28-3)9-10-19(18)23)20-12-15(6-5-14(20)2)21(26)24-16-7-8-16/h4-6,9-10,12-13,16H,1,7-8,11H2,2-3H3,(H,24,26)
InChIKeyIGQCQGVCQUOAFE-UHFFFAOYSA-N
XLogP4.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-methoxy-N,N-bis(prop-2-enyl)benzamide
CID 60636105
2-bromo-N-(4-chlorocyclohexyl)-5-methoxybenzamide
CID 114296895
2-bromo-5-methoxy-N-(4-oxocyclohexyl)benzamide
CID 43652918
4-[(2-bromo-5-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808715
1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one
CID 105110975
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356
N-cyclopropyl-3-methoxybenzamide
CID 900156
2-bromo-N-(3-cyclopropylpropyl)-5-methoxybenzamide
CID 113238439
2-bromo-N-cyclopropyl-5-methoxy-N-methylbenzamide
CID 55026519
4-bromo-N-cyclopentyl-3-methylbenzamide
CID 46738751
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46795122
2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide
CID 23027493

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide (CID 67018660) is 3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide is C=CCN(C(=O)c1cc(OC)ccc1Br)c1cc(C(=O)NC2CC2)ccc1C.
What is the InChIKey of 3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is IGQCQGVCQUOAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-4-11-25(22(27)18-13-17(28-3)9-10-19(18)23)20-12-15(6-5-14(20)2)21(26)24-16-7-8-16/h4-6,9-10,12-13,16H,1,7-8,11H2,2-3H3,(H,24,26).
What are the key properties of 3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide?
3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 443.34 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxybenzoyl)-prop-2-enylamino]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 67018660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).