1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea

C18H26N4O — CID 163597665

IUPAC1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea
SMILES[H]/N=C1/C=CC(CCNC(=O)NCCC(=C)/C=C\C(N)=C/C)=CC1
InChIInChI=1S/C18H26N4O/c1-3-16(19)7-4-14(2)10-12-21-18(23)22-13-11-15-5-8-17(20)9-6-15/h3-8,20H,2,9-13,19H2,1H3,(H2,21,22,23)/b7-4-,16-3+,20-17-
InChIKeyGUWPHCLRGQXENS-XOMUTGRRSA-N
MW314.43 g/mol
LogP2.95
Rot. Bonds8

About 1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea

1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea (PubChem CID 163597665) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea
PubChem CID163597665
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea
SMILES[H]/N=C1/C=CC(CCNC(=O)NCCC(=C)/C=C\C(N)=C/C)=CC1
InChIInChI=1S/C18H26N4O/c1-3-16(19)7-4-14(2)10-12-21-18(23)22-13-11-15-5-8-17(20)9-6-15/h3-8,20H,2,9-13,19H2,1H3,(H2,21,22,23)/b7-4-,16-3+,20-17-
InChIKeyGUWPHCLRGQXENS-XOMUTGRRSA-N
XLogP2.95
TPSA91.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea?
The IUPAC name of 1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea (CID 163597665) is 1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea.
What is the SMILES notation for 1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea?
The canonical SMILES for 1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea is [H]/N=C1/C=CC(CCNC(=O)NCCC(=C)/C=C\C(N)=C/C)=CC1.
What is the InChIKey of 1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea?
The InChIKey is GUWPHCLRGQXENS-XOMUTGRRSA-N. The full InChI is InChI=1S/C18H26N4O/c1-3-16(19)7-4-14(2)10-12-21-18(23)22-13-11-15-5-8-17(20)9-6-15/h3-8,20H,2,9-13,19H2,1H3,(H2,21,22,23)/b7-4-,16-3+,20-17-.
What are the key properties of 1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea?
1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea has a molecular weight of 314.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea is sourced from PubChem (CID 163597665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).