N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide

C21H23BrN2O4 — CID 3332193

IUPACN-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
SMILESCOc1ccc(Br)cc1C=CC(=O)Nc1ccc(NC(=O)C(C)C)c(OC)c1
InChIInChI=1S/C21H23BrN2O4/c1-13(2)21(26)24-17-8-7-16(12-19(17)28-4)23-20(25)10-5-14-11-15(22)6-9-18(14)27-3/h5-13H,1-4H3,(H,23,25)(H,24,26)
InChIKeyBCONMLXBRWUUHP-UHFFFAOYSA-N
MW447.33 g/mol
LogP4.71
Rot. Bonds7

About N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide

N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide (PubChem CID 3332193) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
PubChem CID3332193
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC NameN-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
SMILESCOc1ccc(Br)cc1C=CC(=O)Nc1ccc(NC(=O)C(C)C)c(OC)c1
InChIInChI=1S/C21H23BrN2O4/c1-13(2)21(26)24-17-8-7-16(12-19(17)28-4)23-20(25)10-5-14-11-15(22)6-9-18(14)27-3/h5-13H,1-4H3,(H,23,25)(H,24,26)
InChIKeyBCONMLXBRWUUHP-UHFFFAOYSA-N
XLogP4.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
CID 17117615
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 1297141
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17117563
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 1371675
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide (CID 3332193) is N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide is COc1ccc(Br)cc1C=CC(=O)Nc1ccc(NC(=O)C(C)C)c(OC)c1.
What is the InChIKey of N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide?
The InChIKey is BCONMLXBRWUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-13(2)21(26)24-17-8-7-16(12-19(17)28-4)23-20(25)10-5-14-11-15(22)6-9-18(14)27-3/h5-13H,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide?
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide has a molecular weight of 447.33 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide is sourced from PubChem (CID 3332193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).