N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide

C22H35NO2 — CID 123888922

IUPACN-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide
SMILESCCCCN(CC)C(=O)C=CC=CCCC1=CC(OCC)=C(C)CC1
InChIInChI=1S/C22H35NO2/c1-5-8-17-23(6-2)22(24)14-12-10-9-11-13-20-16-15-19(4)21(18-20)25-7-3/h9-10,12,14,18H,5-8,11,13,15-17H2,1-4H3
InChIKeyOYNFLZHTDDPKHE-UHFFFAOYSA-N
MW345.53 g/mol
LogP5.56
Rot. Bonds11

About N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide

N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide (PubChem CID 123888922) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide.

Molecular Properties

Compound NameN-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide
PubChem CID123888922
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC NameN-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide
SMILESCCCCN(CC)C(=O)C=CC=CCCC1=CC(OCC)=C(C)CC1
InChIInChI=1S/C22H35NO2/c1-5-8-17-23(6-2)22(24)14-12-10-9-11-13-20-16-15-19(4)21(18-20)25-7-3/h9-10,12,14,18H,5-8,11,13,15-17H2,1-4H3
InChIKeyOYNFLZHTDDPKHE-UHFFFAOYSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide?
The IUPAC name of N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide (CID 123888922) is N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide.
What is the SMILES notation for N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide?
The canonical SMILES for N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide is CCCCN(CC)C(=O)C=CC=CCCC1=CC(OCC)=C(C)CC1.
What is the InChIKey of N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide?
The InChIKey is OYNFLZHTDDPKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-5-8-17-23(6-2)22(24)14-12-10-9-11-13-20-16-15-19(4)21(18-20)25-7-3/h9-10,12,14,18H,5-8,11,13,15-17H2,1-4H3.
What are the key properties of N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide?
N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide has a molecular weight of 345.53 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-(3-ethoxy-4-methylcyclohexa-1,3-dien-1-yl)-N-ethylhepta-2,4-dienamide is sourced from PubChem (CID 123888922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).