N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide

C19H22BrN3O3 — CID 75539036

IUPACN-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)C(C)Nc2cccc(C)c2)cc1Br
InChIInChI=1S/C19H22BrN3O3/c1-12-6-5-7-15(8-12)22-13(2)19(24)23-21-11-14-9-16(20)18(26-4)10-17(14)25-3/h5-11,13,22H,1-4H3,(H,23,24)/b21-11+
InChIKeyXVZPKCYTGFDBJJ-SRZZPIQSSA-N
MW420.31 g/mol
LogP3.73
Rot. Bonds7

About N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide

N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide (PubChem CID 75539036) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
PubChem CID75539036
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC NameN-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)C(C)Nc2cccc(C)c2)cc1Br
InChIInChI=1S/C19H22BrN3O3/c1-12-6-5-7-15(8-12)22-13(2)19(24)23-21-11-14-9-16(20)18(26-4)10-17(14)25-3/h5-11,13,22H,1-4H3,(H,23,24)/b21-11+
InChIKeyXVZPKCYTGFDBJJ-SRZZPIQSSA-N
XLogP3.73
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136851962
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 135607119
(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136720623
2-(3-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 75539050
2-bromo-N-[1-[2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3901967
(2S)-2-(3-chloroanilino)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 40571584
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 3564415
(2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide
CID 124834052
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720612
(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126270849
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705937
(2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 136858303

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide?
The IUPAC name of N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide (CID 75539036) is N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide.
What is the SMILES notation for N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide?
The canonical SMILES for N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide is COc1cc(OC)c(/C=N/NC(=O)C(C)Nc2cccc(C)c2)cc1Br.
What is the InChIKey of N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide?
The InChIKey is XVZPKCYTGFDBJJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-12-6-5-7-15(8-12)22-13(2)19(24)23-21-11-14-9-16(20)18(26-4)10-17(14)25-3/h5-11,13,22H,1-4H3,(H,23,24)/b21-11+.
What are the key properties of N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide?
N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide has a molecular weight of 420.31 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide is sourced from PubChem (CID 75539036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).