(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

C25H31N3O6 — CID 176514699

IUPAC(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNCCCN(CCCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C25H31N3O6/c26-12-3-15-28(25(34)11-7-19-5-9-21(30)23(32)17-19)14-2-1-13-27-24(33)10-6-18-4-8-20(29)22(31)16-18/h4-11,16-17,29-32H,1-3,12-15,26H2,(H,27,33)/b10-6+,11-7+
InChIKeyAIDAJRBVRIFHAY-JMQWPVDRSA-N
MW469.54 g/mol
LogP2.31
Rot. Bonds12

About (E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 176514699) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is (E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID176514699
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNCCCN(CCCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C25H31N3O6/c26-12-3-15-28(25(34)11-7-19-5-9-21(30)23(32)17-19)14-2-1-13-27-24(33)10-6-18-4-8-20(29)22(31)16-18/h4-11,16-17,29-32H,1-3,12-15,26H2,(H,27,33)/b10-6+,11-7+
InChIKeyAIDAJRBVRIFHAY-JMQWPVDRSA-N
XLogP2.31
TPSA156.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 52.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-N-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 162959760
(E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide
CID 11147125
(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide
CID 171647487
(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 15086373
(E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 16655285
[4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate
CID 11768232
N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide
CID 85302044
(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
CID 113290885
(2E,4E)-N,N-dibutyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide
CID 88923594
[4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate
CID 10984033
(E)-3-(3-aminophenyl)-N-(3-aminopropyl)prop-2-enamide
CID 115343655
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 176514699) is (E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is NCCCN(CCCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is AIDAJRBVRIFHAY-JMQWPVDRSA-N. The full InChI is InChI=1S/C25H31N3O6/c26-12-3-15-28(25(34)11-7-19-5-9-21(30)23(32)17-19)14-2-1-13-27-24(33)10-6-18-4-8-20(29)22(31)16-18/h4-11,16-17,29-32H,1-3,12-15,26H2,(H,27,33)/b10-6+,11-7+.
What are the key properties of (E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 469.54 g/mol, XLogP of 2.31, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 176514699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).