3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide

C20H25BrN4O2 — CID 111094261

IUPAC3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
SMILESCc1ccc(Br)cc1NC(=O)CC/N=C(\N)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C20H25BrN4O2/c1-13(2)27-17-8-6-16(7-9-17)24-20(22)23-11-10-19(26)25-18-12-15(21)5-4-14(18)3/h4-9,12-13H,10-11H2,1-3H3,(H,25,26)(H3,22,23,24)
InChIKeyJBVPAEGTEDRXLZ-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.30
Rot. Bonds7

About 3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide

3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide (PubChem CID 111094261) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is 3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
PubChem CID111094261
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Name3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
SMILESCc1ccc(Br)cc1NC(=O)CC/N=C(\N)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C20H25BrN4O2/c1-13(2)27-17-8-6-16(7-9-17)24-20(22)23-11-10-19(26)25-18-12-15(21)5-4-14(18)3/h4-9,12-13H,10-11H2,1-3H3,(H,25,26)(H3,22,23,24)
InChIKeyJBVPAEGTEDRXLZ-UHFFFAOYSA-N
XLogP4.30
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.30
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
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide
CID 111094248
3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111093107
3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094209
1-(5-bromo-2-methylphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 55792899
3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide
CID 111092334
3-[(4-bromophenyl)carbamoylamino]-N-(4-propan-2-yloxyphenyl)propanamide
CID 55796869
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111064566
N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111095030
3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076892
2-pent-3-enyl-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111813701

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide?
The IUPAC name of 3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide (CID 111094261) is 3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide?
The canonical SMILES for 3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide is Cc1ccc(Br)cc1NC(=O)CC/N=C(\N)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide?
The InChIKey is JBVPAEGTEDRXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2/c1-13(2)27-17-8-6-16(7-9-17)24-20(22)23-11-10-19(26)25-18-12-15(21)5-4-14(18)3/h4-9,12-13H,10-11H2,1-3H3,(H,25,26)(H3,22,23,24).
What are the key properties of 3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide?
3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide has a molecular weight of 433.35 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide is sourced from PubChem (CID 111094261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).