3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide

C16H15Cl2N3O — CID 123202691

IUPAC3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide
SMILESNC(N)=NC(=O)C(Cc1ccccc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C16H15Cl2N3O/c17-12-6-3-5-10(8-12)13(15(22)21-16(19)20)9-11-4-1-2-7-14(11)18/h1-8,13H,9H2,(H4,19,20,21,22)
InChIKeyNSSZFAXOQIAPAE-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.12
Rot. Bonds4

About 3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide

3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide (PubChem CID 123202691) has the molecular formula C16H15Cl2N3O and a molecular weight of 336.22 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide
PubChem CID123202691
Molecular FormulaC16H15Cl2N3O
Molecular Weight336.22 g/mol
Exact Mass335.06
IUPAC Name3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide
SMILESNC(N)=NC(=O)C(Cc1ccccc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C16H15Cl2N3O/c17-12-6-3-5-10(8-12)13(15(22)21-16(19)20)9-11-4-1-2-7-14(11)18/h1-8,13H,9H2,(H4,19,20,21,22)
InChIKeyNSSZFAXOQIAPAE-UHFFFAOYSA-N
XLogP3.12
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

N-(diaminomethylidene)-3-(2,4-dichlorophenyl)-2-phenylpropanamide;hydrochloride
CID 90028549
(2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide
CID 144558766
N-(diaminomethylidene)-3-(2-methoxyphenyl)-2-phenylpropanamide
CID 90028154
(2R)-N-(diaminomethylidene)-2-(2,4-dichlorophenyl)-3-phenylpropanamide
CID 73052533
2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide
CID 123678595
(1R,2R)-2-amino-4-(2-chlorophenyl)-1-(3-chlorophenyl)-3-methylbutan-1-ol
CID 67673909
(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide
CID 73051408
(2R)-2-(3-chlorophenyl)butanediamide
CID 94675074
3-(2-chloro-3-fluorophenyl)-2-(3-chlorophenyl)propanoic acid
CID 115983264
(2R)-2-(3-chlorophenyl)butanedioyl dichloride
CID 98129440
(2S)-2-amino-3-(2-chlorophenyl)propanoic acid;(2S)-2-amino-3-(3-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 160968473
(3S)-3-(3-chlorophenyl)-3-phenylpropanamide
CID 125467279

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide?
The IUPAC name of 3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide (CID 123202691) is 3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide?
The canonical SMILES for 3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide is NC(N)=NC(=O)C(Cc1ccccc1Cl)c1cccc(Cl)c1.
What is the InChIKey of 3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide?
The InChIKey is NSSZFAXOQIAPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O/c17-12-6-3-5-10(8-12)13(15(22)21-16(19)20)9-11-4-1-2-7-14(11)18/h1-8,13H,9H2,(H4,19,20,21,22).
What are the key properties of 3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide?
3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide has a molecular weight of 336.22 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide is sourced from PubChem (CID 123202691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).