1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol

C17H20ClN3O — CID 168640514

IUPAC1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol
SMILESCC(=NNc1ccccc1)c1ccccc1NCC(O)CCl
InChIInChI=1S/C17H20ClN3O/c1-13(20-21-14-7-3-2-4-8-14)16-9-5-6-10-17(16)19-12-15(22)11-18/h2-10,15,19,21-22H,11-12H2,1H3
InChIKeyZYTVBFAOCFNMJA-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.53
Rot. Bonds7

About 1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol

1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol (PubChem CID 168640514) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol
PubChem CID168640514
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol
SMILESCC(=NNc1ccccc1)c1ccccc1NCC(O)CCl
InChIInChI=1S/C17H20ClN3O/c1-13(20-21-14-7-3-2-4-8-14)16-9-5-6-10-17(16)19-12-15(22)11-18/h2-10,15,19,21-22H,11-12H2,1H3
InChIKeyZYTVBFAOCFNMJA-UHFFFAOYSA-N
XLogP3.53
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(N-anilino-C-methylcarbonimidoyl)anilino]propane-1,2-diol
CID 168594170
1-anilino-3-chloropropan-2-ol
CID 3640254
2-[(3-chloro-2-hydroxypropyl)amino]-N-methylbenzamide
CID 168640662
2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168636561
2-(N-anilino-C-methylcarbonimidoyl)benzoic acid
CID 2768362
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone
CID 168640456
2-[(3-chloro-2-hydroxypropyl)amino]-N-(3-ethoxypropyl)benzamide
CID 168639161
1-chloro-3-(1-phenylethylamino)propan-2-ol
CID 14089777
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
CID 168639894
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-fluorophenyl)methanone
CID 168640641
1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol
CID 168637327
ethane;N-[(Z)-1-phenylethylideneamino]aniline
CID 91599108

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol?
The IUPAC name of 1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol (CID 168640514) is 1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol?
The canonical SMILES for 1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol is CC(=NNc1ccccc1)c1ccccc1NCC(O)CCl.
What is the InChIKey of 1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol?
The InChIKey is ZYTVBFAOCFNMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-13(20-21-14-7-3-2-4-8-14)16-9-5-6-10-17(16)19-12-15(22)11-18/h2-10,15,19,21-22H,11-12H2,1H3.
What are the key properties of 1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol?
1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol has a molecular weight of 317.82 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-anilino-C-methylcarbonimidoyl)anilino]-3-chloropropan-2-ol is sourced from PubChem (CID 168640514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).