N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide

C18H17BrN2O3 — CID 167913002

IUPACN-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccccc1C(=O)Nc1ccc(OC)c(Br)c1
InChIInChI=1S/C18H17BrN2O3/c1-3-17(22)20-11-12-6-4-5-7-14(12)18(23)21-13-8-9-16(24-2)15(19)10-13/h3-10H,1,11H2,2H3,(H,20,22)(H,21,23)
InChIKeyMDHRVNAATIYTED-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.51
Rot. Bonds6

About N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide

N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 167913002) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide
PubChem CID167913002
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC NameN-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccccc1C(=O)Nc1ccc(OC)c(Br)c1
InChIInChI=1S/C18H17BrN2O3/c1-3-17(22)20-11-12-6-4-5-7-14(12)18(23)21-13-8-9-16(24-2)15(19)10-13/h3-10H,1,11H2,2H3,(H,20,22)(H,21,23)
InChIKeyMDHRVNAATIYTED-UHFFFAOYSA-N
XLogP3.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide
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CID 78955856
N-(3-bromo-4-methoxyphenyl)-2-fluoro-3-methylbenzamide
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N-[(2-methylphenyl)methyl]prop-2-enamide
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N-(3-bromo-4-methoxyphenyl)pyridine-4-carboxamide
CID 110776808
2-[[(2-methoxybenzoyl)amino]methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90012211
N-(3-bromo-4-methoxyphenyl)-2-(prop-2-enylamino)acetamide
CID 79280621
3-bromo-N-[3-[(2-chlorobenzoyl)amino]phenyl]-4-methoxybenzamide
CID 1333423
ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate
CID 166422137
N-(3-bromo-4-methoxyphenyl)carbamoyl chloride
CID 115194346
N-(4-amino-3-methoxyphenyl)-2-bromobenzamide
CID 61240435
N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-4-methoxybenzamide
CID 62952153

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide (CID 167913002) is N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccccc1C(=O)Nc1ccc(OC)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is MDHRVNAATIYTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-3-17(22)20-11-12-6-4-5-7-14(12)18(23)21-13-8-9-16(24-2)15(19)10-13/h3-10H,1,11H2,2H3,(H,20,22)(H,21,23).
What are the key properties of N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide?
N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 389.25 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 167913002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).