(2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide

C21H27N5O4 — CID 178148640

IUPAC(2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide
SMILES[H]/N=C(/CNC(=O)N(CCO)/C(=N/[H])c1ccc(O)cc1)C(=C/C=C(\C)C(N)=O)/C=C\C
InChIInChI=1S/C21H27N5O4/c1-3-4-15(6-5-14(2)20(24)29)18(22)13-25-21(30)26(11-12-27)19(23)16-7-9-17(28)10-8-16/h3-10,22-23,27-28H,11-13H2,1-2H3,(H2,24,29)(H,25,30)/b4-3-,14-5+,15-6?,22-18-,23-19+
InChIKeyRGKHMRYMMSQQNZ-KXNFQRRNSA-N
MW413.48 g/mol
LogP1.68
Rot. Bonds9

About (2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide

(2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide (PubChem CID 178148640) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is (2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide
PubChem CID178148640
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name(2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide
SMILES[H]/N=C(/CNC(=O)N(CCO)/C(=N/[H])c1ccc(O)cc1)C(=C/C=C(\C)C(N)=O)/C=C\C
InChIInChI=1S/C21H27N5O4/c1-3-4-15(6-5-14(2)20(24)29)18(22)13-25-21(30)26(11-12-27)19(23)16-7-9-17(28)10-8-16/h3-10,22-23,27-28H,11-13H2,1-2H3,(H2,24,29)(H,25,30)/b4-3-,14-5+,15-6?,22-18-,23-19+
InChIKeyRGKHMRYMMSQQNZ-KXNFQRRNSA-N
XLogP1.68
TPSA163.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 51.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide?
The IUPAC name of (2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide (CID 178148640) is (2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide.
What is the SMILES notation for (2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide?
The canonical SMILES for (2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide is [H]/N=C(/CNC(=O)N(CCO)/C(=N/[H])c1ccc(O)cc1)C(=C/C=C(\C)C(N)=O)/C=C\C.
What is the InChIKey of (2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide?
The InChIKey is RGKHMRYMMSQQNZ-KXNFQRRNSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-3-4-15(6-5-14(2)20(24)29)18(22)13-25-21(30)26(11-12-27)19(23)16-7-9-17(28)10-8-16/h3-10,22-23,27-28H,11-13H2,1-2H3,(H2,24,29)(H,25,30)/b4-3-,14-5+,15-6?,22-18-,23-19+.
What are the key properties of (2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide?
(2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide has a molecular weight of 413.48 g/mol, XLogP of 1.68, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-5-[2-[[(4-hydroxybenzenecarboximidoyl)-(2-hydroxyethyl)carbamoyl]amino]ethanimidoyl]-2-methylocta-2,4,6-trienamide is sourced from PubChem (CID 178148640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).