(E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

C14H20N4O3 — CID 171390714

IUPAC(E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNCCCC/N=C(\N)NC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C14H20N4O3/c15-7-1-2-8-17-14(16)18-13(21)6-4-10-3-5-11(19)12(20)9-10/h3-6,9,19-20H,1-2,7-8,15H2,(H3,16,17,18,21)/b6-4+
InChIKeyTZKDPNAURQNMPP-GQCTYLIASA-N
MW292.34 g/mol
LogP0.28
Rot. Bonds6

About (E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

(E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 171390714) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is (E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID171390714
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name(E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNCCCC/N=C(\N)NC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C14H20N4O3/c15-7-1-2-8-17-14(16)18-13(21)6-4-10-3-5-11(19)12(20)9-10/h3-6,9,19-20H,1-2,7-8,15H2,(H3,16,17,18,21)/b6-4+
InChIKeyTZKDPNAURQNMPP-GQCTYLIASA-N
XLogP0.28
TPSA133.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 171390714) is (E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is NCCCC/N=C(\N)NC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is TZKDPNAURQNMPP-GQCTYLIASA-N. The full InChI is InChI=1S/C14H20N4O3/c15-7-1-2-8-17-14(16)18-13(21)6-4-10-3-5-11(19)12(20)9-10/h3-6,9,19-20H,1-2,7-8,15H2,(H3,16,17,18,21)/b6-4+.
What are the key properties of (E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 292.34 g/mol, XLogP of 0.28, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[N'-(4-aminobutyl)carbamimidoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 171390714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).