3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide

C18H21BrN4O2 — CID 111092334

IUPAC3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide
SMILESCOc1cccc(N/C(N)=N/CCC(=O)Nc2ccc(Br)cc2C)c1
InChIInChI=1S/C18H21BrN4O2/c1-12-10-13(19)6-7-16(12)23-17(24)8-9-21-18(20)22-14-4-3-5-15(11-14)25-2/h3-7,10-11H,8-9H2,1-2H3,(H,23,24)(H3,20,21,22)
InChIKeyGVOYDTJEAUOWOH-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.52
Rot. Bonds6

About 3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide

3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide (PubChem CID 111092334) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide
PubChem CID111092334
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide
SMILESCOc1cccc(N/C(N)=N/CCC(=O)Nc2ccc(Br)cc2C)c1
InChIInChI=1S/C18H21BrN4O2/c1-12-10-13(19)6-7-16(12)23-17(24)8-9-21-18(20)22-14-4-3-5-15(11-14)25-2/h3-7,10-11H,8-9H2,1-2H3,(H,23,24)(H3,20,21,22)
InChIKeyGVOYDTJEAUOWOH-UHFFFAOYSA-N
XLogP3.52
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094215
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide
CID 111094126
3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094261
3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076892
N'-(4-bromo-2-methylphenyl)-N-(4-methoxyphenyl)propanediamide
CID 108955636
3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076842
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide
CID 111094248
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111092341
N'-(3-bromophenyl)-N-(3-methoxyphenyl)oxamide
CID 108519610
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515914

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide?
The IUPAC name of 3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide (CID 111092334) is 3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide?
The canonical SMILES for 3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide is COc1cccc(N/C(N)=N/CCC(=O)Nc2ccc(Br)cc2C)c1.
What is the InChIKey of 3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide?
The InChIKey is GVOYDTJEAUOWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-12-10-13(19)6-7-16(12)23-17(24)8-9-21-18(20)22-14-4-3-5-15(11-14)25-2/h3-7,10-11H,8-9H2,1-2H3,(H,23,24)(H3,20,21,22).
What are the key properties of 3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide?
3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide has a molecular weight of 405.30 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide is sourced from PubChem (CID 111092334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).