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

C17H25BrN4O — CID 111094209

IUPAC3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
SMILESCc1ccc(Br)cc1NC(=O)CC/N=C(\N)NC1CCCCC1
InChIInChI=1S/C17H25BrN4O/c1-12-7-8-13(18)11-15(12)22-16(23)9-10-20-17(19)21-14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10H2,1H3,(H,22,23)(H3,19,20,21)
InChIKeyVBDROQHPZFRAGN-UHFFFAOYSA-N
MW381.32 g/mol
LogP3.32
Rot. Bonds5

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

3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide (PubChem CID 111094209) has the molecular formula C17H25BrN4O and a molecular weight of 381.32 g/mol. Its IUPAC name is 3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
PubChem CID111094209
Molecular FormulaC17H25BrN4O
Molecular Weight381.32 g/mol
Exact Mass380.12
IUPAC Name3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
SMILESCc1ccc(Br)cc1NC(=O)CC/N=C(\N)NC1CCCCC1
InChIInChI=1S/C17H25BrN4O/c1-12-7-8-13(18)11-15(12)22-16(23)9-10-20-17(19)21-14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10H2,1H3,(H,22,23)(H3,19,20,21)
InChIKeyVBDROQHPZFRAGN-UHFFFAOYSA-N
XLogP3.32
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 53.32
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-(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
N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide
CID 111094253
3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094261
N-(5-bromo-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63940200
3-[[amino-(cyclohexylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
CID 110912583
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
N-(5-bromo-2-methylphenyl)-4-chlorobutanamide
CID 63307861
N-(5-bromo-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 60794150
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 91646228
N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007
1-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]cyclohexane-1-carboxamide
CID 119312323

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide?
The IUPAC name of 3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide (CID 111094209) is 3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide?
The canonical SMILES for 3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide is Cc1ccc(Br)cc1NC(=O)CC/N=C(\N)NC1CCCCC1.
What is the InChIKey of 3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide?
The InChIKey is VBDROQHPZFRAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O/c1-12-7-8-13(18)11-15(12)22-16(23)9-10-20-17(19)21-14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10H2,1H3,(H,22,23)(H3,19,20,21).
What are the key properties of 3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide?
3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide has a molecular weight of 381.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide is sourced from PubChem (CID 111094209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).