(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide

C13H19N3O — CID 113290885

IUPAC(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
SMILESNCCCCNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C13H19N3O/c14-9-1-2-10-16-13(17)8-5-11-3-6-12(15)7-4-11/h3-8H,1-2,9-10,14-15H2,(H,16,17)/b8-5+
InChIKeyXQBYRIBUMLZMHU-VMPITWQZSA-N
MW233.32 g/mol
LogP1.14
Rot. Bonds6

About (E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide

(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide (PubChem CID 113290885) has the molecular formula C13H19N3O and a molecular weight of 233.32 g/mol. Its IUPAC name is (E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
PubChem CID113290885
Molecular FormulaC13H19N3O
Molecular Weight233.32 g/mol
Exact Mass233.15
IUPAC Name(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
SMILESNCCCCNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C13H19N3O/c14-9-1-2-10-16-13(17)8-5-11-3-6-12(15)7-4-11/h3-8H,1-2,9-10,14-15H2,(H,16,17)/b8-5+
InChIKeyXQBYRIBUMLZMHU-VMPITWQZSA-N
XLogP1.14
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.14
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

methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
CID 115343650
(E)-3-(3-aminophenyl)-N-(3-aminopropyl)prop-2-enamide
CID 115343655
(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide
CID 115342781
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-3-(4-aminophenyl)-N-[2-(methylsulfamoyl)ethyl]prop-2-enamide
CID 106336595
3-(4-hydroxyphenyl)-N-[4-[3-[3-(4-hydroxyphenyl)prop-2-enoylamino]propylamino]butyl]prop-2-enamide
CID 73190496
(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
(E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide
CID 106427363

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide (CID 113290885) is (E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide is NCCCCNC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide?
The InChIKey is XQBYRIBUMLZMHU-VMPITWQZSA-N. The full InChI is InChI=1S/C13H19N3O/c14-9-1-2-10-16-13(17)8-5-11-3-6-12(15)7-4-11/h3-8H,1-2,9-10,14-15H2,(H,16,17)/b8-5+.
What are the key properties of (E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide?
(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide has a molecular weight of 233.32 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide is sourced from PubChem (CID 113290885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).