1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine

C21H40N4O — CID 144937648

IUPAC1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine
SMILESC=C/C=C(\C=C)CCNC(=O)NCCC1=CCCC=C1.CC.CN.CN
InChIInChI=1S/C17H24N2O.C2H6.2CH5N/c1-3-8-15(4-2)11-13-18-17(20)19-14-12-16-9-6-5-7-10-16;3*1-2/h3-4,6,8-10H,1-2,5,7,11-14H2,(H2,18,19,20);1-2H3;2*2H2,1H3/b15-8+;;;
InChIKeyKZUCPGUYRXVEDF-BAESOZIDSA-N
MW364.58 g/mol
LogP3.82
Rot. Bonds8

About 1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine

1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine (PubChem CID 144937648) has the molecular formula C21H40N4O and a molecular weight of 364.58 g/mol. Its IUPAC name is 1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine.

Molecular Properties

Compound Name1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine
PubChem CID144937648
Molecular FormulaC21H40N4O
Molecular Weight364.58 g/mol
Exact Mass364.32
IUPAC Name1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine
SMILESC=C/C=C(\C=C)CCNC(=O)NCCC1=CCCC=C1.CC.CN.CN
InChIInChI=1S/C17H24N2O.C2H6.2CH5N/c1-3-8-15(4-2)11-13-18-17(20)19-14-12-16-9-6-5-7-10-16;3*1-2/h3-4,6,8-10H,1-2,5,7,11-14H2,(H2,18,19,20);1-2H3;2*2H2,1H3/b15-8+;;;
InChIKeyKZUCPGUYRXVEDF-BAESOZIDSA-N
XLogP3.82
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine?
The IUPAC name of 1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine (CID 144937648) is 1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine.
What is the SMILES notation for 1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine?
The canonical SMILES for 1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine is C=C/C=C(\C=C)CCNC(=O)NCCC1=CCCC=C1.CC.CN.CN.
What is the InChIKey of 1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine?
The InChIKey is KZUCPGUYRXVEDF-BAESOZIDSA-N. The full InChI is InChI=1S/C17H24N2O.C2H6.2CH5N/c1-3-8-15(4-2)11-13-18-17(20)19-14-12-16-9-6-5-7-10-16;3*1-2/h3-4,6,8-10H,1-2,5,7,11-14H2,(H2,18,19,20);1-2H3;2*2H2,1H3/b15-8+;;;.
What are the key properties of 1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine?
1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine has a molecular weight of 364.58 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine is sourced from PubChem (CID 144937648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).