4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide

C17H19ClN4O — CID 110926197

IUPAC4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide
SMILESN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)Nc1ccccc1
InChIInChI=1S/C17H19ClN4O/c18-13-8-10-15(11-9-13)21-16(23)7-4-12-20-17(19)22-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12H2,(H,21,23)(H3,19,20,22)
InChIKeyZNXUKQZFYIPTRK-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.49
Rot. Bonds6

About 4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide

4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide (PubChem CID 110926197) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide.

Molecular Properties

Compound Name4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide
PubChem CID110926197
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide
SMILESN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)Nc1ccccc1
InChIInChI=1S/C17H19ClN4O/c18-13-8-10-15(11-9-13)21-16(23)7-4-12-20-17(19)22-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12H2,(H,21,23)(H3,19,20,22)
InChIKeyZNXUKQZFYIPTRK-UHFFFAOYSA-N
XLogP3.49
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chloroanilino)-2-oxoethoxy]-N-phenylacetamide
CID 35270563
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
1-phenyl-2-(3-phenylpropyl)guanidine
CID 62362092
4-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-(4-chlorophenyl)butanamide;hydroiodide
CID 110920535
(3Z)-3-amino-N-(4-chlorophenyl)-3-hydroxyiminopropanamide
CID 5371621
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2-hydroxybenzoic acid
CID 69032346
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728
2-dodecyl-1-phenylguanidine
CID 101076594
4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-N-phenylbutanamide
CID 3516495
2-[[amino-(4-methylanilino)methylidene]amino]-N-phenylacetamide
CID 111073641
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;formaldehyde;urea
CID 174805823
3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913325

Frequently Asked Questions

What is the IUPAC name of 4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide?
The IUPAC name of 4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide (CID 110926197) is 4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide.
What is the SMILES notation for 4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide?
The canonical SMILES for 4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide is N/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)Nc1ccccc1.
What is the InChIKey of 4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide?
The InChIKey is ZNXUKQZFYIPTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-13-8-10-15(11-9-13)21-16(23)7-4-12-20-17(19)22-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12H2,(H,21,23)(H3,19,20,22).
What are the key properties of 4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide?
4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide has a molecular weight of 330.82 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino(anilino)methylidene]amino]-N-(4-chlorophenyl)butanamide is sourced from PubChem (CID 110926197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).