(1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide

C23H26N2O2 — CID 144544364

IUPAC(1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide
SMILESCC(O)(NC1=CCCC=C1)/C1=C/C(C(=O)Nc2ccccc2)=C\C=C/CC1
InChIInChI=1S/C23H26N2O2/c1-23(27,25-21-15-9-4-10-16-21)19-12-6-2-5-11-18(17-19)22(26)24-20-13-7-3-8-14-20/h2-3,5,7-9,11,13-17,25,27H,4,6,10,12H2,1H3,(H,24,26)/b5-2-,18-11+,19-17+
InChIKeyZBAXQZYDUYXUEY-WMPFHNISSA-N
MW362.47 g/mol
LogP4.36
Rot. Bonds5

About (1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide

(1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide (PubChem CID 144544364) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide.

Molecular Properties

Compound Name(1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide
PubChem CID144544364
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide
SMILESCC(O)(NC1=CCCC=C1)/C1=C/C(C(=O)Nc2ccccc2)=C\C=C/CC1
InChIInChI=1S/C23H26N2O2/c1-23(27,25-21-15-9-4-10-16-21)19-12-6-2-5-11-18(17-19)22(26)24-20-13-7-3-8-14-20/h2-3,5,7-9,11,13-17,25,27H,4,6,10,12H2,1H3,(H,24,26)/b5-2-,18-11+,19-17+
InChIKeyZBAXQZYDUYXUEY-WMPFHNISSA-N
XLogP4.36
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide?
The IUPAC name of (1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide (CID 144544364) is (1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide.
What is the SMILES notation for (1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide?
The canonical SMILES for (1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide is CC(O)(NC1=CCCC=C1)/C1=C/C(C(=O)Nc2ccccc2)=C\C=C/CC1.
What is the InChIKey of (1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide?
The InChIKey is ZBAXQZYDUYXUEY-WMPFHNISSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-23(27,25-21-15-9-4-10-16-21)19-12-6-2-5-11-18(17-19)22(26)24-20-13-7-3-8-14-20/h2-3,5,7-9,11,13-17,25,27H,4,6,10,12H2,1H3,(H,24,26)/b5-2-,18-11+,19-17+.
What are the key properties of (1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide?
(1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide has a molecular weight of 362.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,7E)-7-[1-(cyclohexa-1,5-dien-1-ylamino)-1-hydroxyethyl]-N-phenylcycloocta-1,3,7-triene-1-carboxamide is sourced from PubChem (CID 144544364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).