3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide

C18H20N4O2 — CID 90027750

IUPAC3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
SMILESCC(=O)Nc1ccc(CC(C(=O)N=C(N)N)c2ccccc2)cc1
InChIInChI=1S/C18H20N4O2/c1-12(23)21-15-9-7-13(8-10-15)11-16(17(24)22-18(19)20)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,21,23)(H4,19,20,22,24)
InChIKeyPDRSBTOHSKUUIF-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.77
Rot. Bonds5

About 3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide

3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide (PubChem CID 90027750) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide.

Molecular Properties

Compound Name3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
PubChem CID90027750
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
SMILESCC(=O)Nc1ccc(CC(C(=O)N=C(N)N)c2ccccc2)cc1
InChIInChI=1S/C18H20N4O2/c1-12(23)21-15-9-7-13(8-10-15)11-16(17(24)22-18(19)20)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,21,23)(H4,19,20,22,24)
InChIKeyPDRSBTOHSKUUIF-UHFFFAOYSA-N
XLogP1.77
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.77
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

2-(4-acetamidophenyl)-N-(diaminomethylidene)-3-phenylpropanamide;hydrochloride
CID 90028577
(2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 73051901
N-[4-(2-amino-2-phenylethyl)phenyl]acetamide
CID 62719671
(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide
CID 73051408
2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide
CID 90028115
N-(diaminomethylidene)-3-(2-methoxyphenyl)-2-phenylpropanamide
CID 90028154
(2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide
CID 73053013
N-[4-[(benzhydrylamino)methyl]phenyl]acetamide
CID 27654523
2-(2-chlorophenyl)-N-(diaminomethylidene)-3-phenylpropanamide
CID 123678595
4-(4-acetamidophenyl)-3-aminobutanoic acid
CID 82350791
(4-acetamidophenyl)methyl-[(1R)-1-phenylethyl]azanium
CID 7160969
[2-(4-acetamidoanilino)-2-oxoethyl] 2,2-diphenylacetate
CID 8578956

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide?
The IUPAC name of 3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide (CID 90027750) is 3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide.
What is the SMILES notation for 3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide?
The canonical SMILES for 3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide is CC(=O)Nc1ccc(CC(C(=O)N=C(N)N)c2ccccc2)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide?
The InChIKey is PDRSBTOHSKUUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12(23)21-15-9-7-13(8-10-15)11-16(17(24)22-18(19)20)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,21,23)(H4,19,20,22,24).
What are the key properties of 3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide?
3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide has a molecular weight of 324.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)-N-(diaminomethylidene)-2-phenylpropanamide is sourced from PubChem (CID 90027750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).