4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide

C23H18ClN3O — CID 123944957

IUPAC4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide
SMILESNC(N)=NC(=O)C(C#Cc1ccccc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H18ClN3O/c24-21-9-5-4-8-19(21)14-15-20(22(28)27-23(25)26)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,20H,(H4,25,26,27,28)
InChIKeySRMLRTBSMZNCKW-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.94
Rot. Bonds3

About 4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide

4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide (PubChem CID 123944957) has the molecular formula C23H18ClN3O and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide
PubChem CID123944957
Molecular FormulaC23H18ClN3O
Molecular Weight387.87 g/mol
Exact Mass387.11
IUPAC Name4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide
SMILESNC(N)=NC(=O)C(C#Cc1ccccc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H18ClN3O/c24-21-9-5-4-8-19(21)14-15-20(22(28)27-23(25)26)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,20H,(H4,25,26,27,28)
InChIKeySRMLRTBSMZNCKW-UHFFFAOYSA-N
XLogP3.94
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.94
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide 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

[2-[2-(2-chlorophenyl)ethynyl]phenyl]urea
CID 102421209
2-cyano-2-(4-phenylphenyl)acetamide
CID 22361186
2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide
CID 123678595
(2R)-2-phenyl-2-(4-phenylphenyl)acetic acid
CID 38989084
(2R,3R)-N-(diaminomethylidene)-2,3-diphenylbutanamide
CID 90027611
3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide
CID 123202691
N-(diaminomethylidene)-3-(2,4-dichlorophenyl)-2-phenylpropanamide;hydrochloride
CID 90028549
CID 134949102
CID 134949102
2-chloro-4-phenylbenzoic acid
CID 21487426
N-carbamoyl-2,2-bis(2-chlorophenoxy)acetamide
CID 70586663
(2R)-2-(carbamoylamino)-3-methyl-N-[(1R)-1-(4-phenylphenyl)ethyl]butanamide
CID 40714921
2,3-dihydroxy-3-(4-phenylphenyl)propanamide
CID 171868964

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide?
The IUPAC name of 4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide (CID 123944957) is 4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide is NC(N)=NC(=O)C(C#Cc1ccccc1Cl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide?
The InChIKey is SRMLRTBSMZNCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O/c24-21-9-5-4-8-19(21)14-15-20(22(28)27-23(25)26)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,20H,(H4,25,26,27,28).
What are the key properties of 4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide?
4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide has a molecular weight of 387.87 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-(diaminomethylidene)-2-(4-phenylphenyl)but-3-ynamide is sourced from PubChem (CID 123944957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).