3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide

C19H23BrN4O — CID 111094215

IUPAC3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
SMILESCc1cc(C)cc(N/C(N)=N/CCC(=O)Nc2cc(Br)ccc2C)c1
InChIInChI=1S/C19H23BrN4O/c1-12-8-13(2)10-16(9-12)23-19(21)22-7-6-18(25)24-17-11-15(20)5-4-14(17)3/h4-5,8-11H,6-7H2,1-3H3,(H,24,25)(H3,21,22,23)
InChIKeyIBWRCNVYCUMEDU-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.13
Rot. Bonds5

About 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide

3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide (PubChem CID 111094215) has the molecular formula C19H23BrN4O and a molecular weight of 403.32 g/mol. Its IUPAC name is 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
PubChem CID111094215
Molecular FormulaC19H23BrN4O
Molecular Weight403.32 g/mol
Exact Mass402.11
IUPAC Name3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
SMILESCc1cc(C)cc(N/C(N)=N/CCC(=O)Nc2cc(Br)ccc2C)c1
InChIInChI=1S/C19H23BrN4O/c1-12-8-13(2)10-16(9-12)23-19(21)22-7-6-18(25)24-17-11-15(20)5-4-14(17)3/h4-5,8-11H,6-7H2,1-3H3,(H,24,25)(H3,21,22,23)
InChIKeyIBWRCNVYCUMEDU-UHFFFAOYSA-N
XLogP4.13
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094261
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide;hydroiodide
CID 111094248
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111099673
3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094209
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111092416
3-[[amino-(3-methoxyanilino)methylidene]amino]-N-(4-bromo-2-methylphenyl)propanamide
CID 111092334
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111094233
3-[(2-aminoacetyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 119312307
N-(5-bromo-2-methylphenyl)-4-chlorobutanamide
CID 63307861
N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide
CID 111094253
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide
CID 111054577

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide?
The IUPAC name of 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide (CID 111094215) is 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide?
The canonical SMILES for 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide is Cc1cc(C)cc(N/C(N)=N/CCC(=O)Nc2cc(Br)ccc2C)c1.
What is the InChIKey of 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide?
The InChIKey is IBWRCNVYCUMEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O/c1-12-8-13(2)10-16(9-12)23-19(21)22-7-6-18(25)24-17-11-15(20)5-4-14(17)3/h4-5,8-11H,6-7H2,1-3H3,(H,24,25)(H3,21,22,23).
What are the key properties of 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide?
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide has a molecular weight of 403.32 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide is sourced from PubChem (CID 111094215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).