(E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C18H17BrN2O3 — CID 46501798

IUPAC(E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N/N=C/c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C18H17BrN2O3/c1-23-16-9-5-13(11-17(16)24-2)6-10-18(22)21-20-12-14-3-7-15(19)8-4-14/h3-12H,1-2H3,(H,21,22)/b10-6+,20-12+
InChIKeyFPIPOJKIYCUNDJ-UPINRHINSA-N
MW389.25 g/mol
LogP3.63
Rot. Bonds6

About (E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 46501798) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is (E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID46501798
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name(E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N/N=C/c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C18H17BrN2O3/c1-23-16-9-5-13(11-17(16)24-2)6-10-18(22)21-20-12-14-3-7-15(19)8-4-14/h3-12H,1-2H3,(H,21,22)/b10-6+,20-12+
InChIKeyFPIPOJKIYCUNDJ-UPINRHINSA-N
XLogP3.63
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(E)-(3-bromophenyl)methylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 168655078
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-[3-oxo-3-(2-oxohydrazinyl)prop-1-enyl]benzamide
CID 123708246
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
(E)-3-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]prop-2-enamide
CID 19166546
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3278536

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 46501798) is (E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N/N=C/c2ccc(Br)cc2)cc1OC.
What is the InChIKey of (E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is FPIPOJKIYCUNDJ-UPINRHINSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-23-16-9-5-13(11-17(16)24-2)6-10-18(22)21-20-12-14-3-7-15(19)8-4-14/h3-12H,1-2H3,(H,21,22)/b10-6+,20-12+.
What are the key properties of (E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 389.25 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46501798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).