(E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide

C20H23N3O2 — CID 70231522

IUPAC(E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide
SMILESCc1ccc(NC(=O)CCC/C=C/C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C20H23N3O2/c1-15-11-13-16(14-12-15)22-19(24)9-3-2-4-10-20(25)23-18-8-6-5-7-17(18)21/h4-8,10-14H,2-3,9,21H2,1H3,(H,22,24)(H,23,25)/b10-4+
InChIKeyUNWRTWVTUIFWPY-ONNFQVAWSA-N
MW337.42 g/mol
LogP3.88
Rot. Bonds7

About (E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide

(E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide (PubChem CID 70231522) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide
PubChem CID70231522
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide
SMILESCc1ccc(NC(=O)CCC/C=C/C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C20H23N3O2/c1-15-11-13-16(14-12-15)22-19(24)9-3-2-4-10-20(25)23-18-8-6-5-7-17(18)21/h4-8,10-14H,2-3,9,21H2,1H3,(H,22,24)(H,23,25)/b10-4+
InChIKeyUNWRTWVTUIFWPY-ONNFQVAWSA-N
XLogP3.88
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-aminoanilino)-3-oxopropoxy]-N-(4-methylphenyl)propanamide
CID 45255323
[(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23807774
N-(2-aminophenyl)-4-(4-methylphenoxy)butanamide
CID 18071037
(E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide
CID 142166420
N'-(2-hydroxyphenyl)-N-(4-methylphenyl)heptanediamide
CID 45254124
3-amino-N-(4-methylphenyl)propanamide;hydrochloride
CID 15558174
N-(2-aminophenyl)-8-(4-methylphenyl)-8-oxooctanamide;9-hydroxy-8-oxo-N-phenylnonanamide
CID 159516285
N'-[4-[2-(2-aminoanilino)-2-oxoethyl]phenyl]-N-phenylhexanediamide
CID 134533298
[(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23976498
[(E,1S,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23920539
[(E,1R,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23865233
N-[6-(2-aminoanilino)-6-oxohex-4-enyl]-4-fluorobenzamide
CID 67218680

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide?
The IUPAC name of (E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide (CID 70231522) is (E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide is Cc1ccc(NC(=O)CCC/C=C/C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide?
The InChIKey is UNWRTWVTUIFWPY-ONNFQVAWSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-15-11-13-16(14-12-15)22-19(24)9-3-2-4-10-20(25)23-18-8-6-5-7-17(18)21/h4-8,10-14H,2-3,9,21H2,1H3,(H,22,24)(H,23,25)/b10-4+.
What are the key properties of (E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide?
(E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide has a molecular weight of 337.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide is sourced from PubChem (CID 70231522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).