3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide

C18H19BrN2O4 — CID 118878020

IUPAC3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(OC)c(NC(=O)C(C)Br)c2)cc1
InChIInChI=1S/C18H19BrN2O4/c1-11(19)17(22)21-15-10-12(4-9-16(15)25-3)18(23)20-13-5-7-14(24-2)8-6-13/h4-11H,1-3H3,(H,20,23)(H,21,22)
InChIKeyPGYSMGDWUGKKCU-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.68
Rot. Bonds6

About 3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide

3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide (PubChem CID 118878020) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is 3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide
PubChem CID118878020
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(OC)c(NC(=O)C(C)Br)c2)cc1
InChIInChI=1S/C18H19BrN2O4/c1-11(19)17(22)21-15-10-12(4-9-16(15)25-3)18(23)20-13-5-7-14(24-2)8-6-13/h4-11H,1-3H3,(H,20,23)(H,21,22)
InChIKeyPGYSMGDWUGKKCU-UHFFFAOYSA-N
XLogP3.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-methoxy-3-(2-methylpropanoylamino)benzamide
CID 118877995
4-[[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]amino]-N-(4-methoxyphenyl)benzamide
CID 25355176
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 71608233
3-chloro-4-methoxy-N-(4-methoxyphenyl)benzamide
CID 44871411
3-[(2-hydroxy-2-phenylacetyl)amino]-4-methoxy-N-phenylbenzamide
CID 18626235
4-amino-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 89028367
2-bromo-N-[2-(difluoromethoxy)-5-methoxyphenyl]propanamide
CID 107903735
N-[4-(5-chloro-2-methoxyanilino)phenyl]-4-methoxybenzamide
CID 112987245
3-chloro-N-[4-methoxy-3-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 46323153
3-fluoro-N-[4-methoxy-3-[(4-methoxybenzoyl)amino]phenyl]-4-methylbenzamide
CID 46323189
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23099692

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide (CID 118878020) is 3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(OC)c(NC(=O)C(C)Br)c2)cc1.
What is the InChIKey of 3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide?
The InChIKey is PGYSMGDWUGKKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-11(19)17(22)21-15-10-12(4-9-16(15)25-3)18(23)20-13-5-7-14(24-2)8-6-13/h4-11H,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide?
3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide has a molecular weight of 407.26 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromopropanoylamino)-4-methoxy-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 118878020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).