1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea

C17H22N4O — CID 139372774

IUPAC1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea
SMILESCC1CC=CC=C1/C=N/NC(=O)N/N=C/C1C=CC=CC1C
InChIInChI=1S/C17H22N4O/c1-13-7-3-5-9-15(13)11-18-20-17(22)21-19-12-16-10-6-4-8-14(16)2/h3-7,9-15H,8H2,1-2H3,(H2,20,21,22)/b18-11+,19-12+
InChIKeyMINSKKQMUJXESY-GDAWTGGTSA-N
MW298.39 g/mol
LogP3.16
Rot. Bonds4

About 1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea

1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea (PubChem CID 139372774) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea.

Molecular Properties

Compound Name1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea
PubChem CID139372774
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea
SMILESCC1CC=CC=C1/C=N/NC(=O)N/N=C/C1C=CC=CC1C
InChIInChI=1S/C17H22N4O/c1-13-7-3-5-9-15(13)11-18-20-17(22)21-19-12-16-10-6-4-8-14(16)2/h3-7,9-15H,8H2,1-2H3,(H2,20,21,22)/b18-11+,19-12+
InChIKeyMINSKKQMUJXESY-GDAWTGGTSA-N
XLogP3.16
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea?
The IUPAC name of 1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea (CID 139372774) is 1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea.
What is the SMILES notation for 1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea?
The canonical SMILES for 1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea is CC1CC=CC=C1/C=N/NC(=O)N/N=C/C1C=CC=CC1C.
What is the InChIKey of 1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea?
The InChIKey is MINSKKQMUJXESY-GDAWTGGTSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-7-3-5-9-15(13)11-18-20-17(22)21-19-12-16-10-6-4-8-14(16)2/h3-7,9-15H,8H2,1-2H3,(H2,20,21,22)/b18-11+,19-12+.
What are the key properties of 1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea?
1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea has a molecular weight of 298.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-methylcyclohexa-1,3-dien-1-yl)methylideneamino]-3-[(E)-(6-methylcyclohexa-2,4-dien-1-yl)methylideneamino]urea is sourced from PubChem (CID 139372774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).