(3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea

C14H19N3O — CID 143564671

IUPAC(3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea
SMILESCC1C=CC=CC(NC(=O)/N=C2\CCN(C)C2)=C1
InChIInChI=1S/C14H19N3O/c1-11-5-3-4-6-12(9-11)15-14(18)16-13-7-8-17(2)10-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,15,18)/b16-13+
InChIKeyXJSYFULWGHMABY-DTQAZKPQSA-N
MW245.33 g/mol
LogP2.12
Rot. Bonds1

About (3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea

(3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea (PubChem CID 143564671) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea.

Molecular Properties

Compound Name(3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea
PubChem CID143564671
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea
SMILESCC1C=CC=CC(NC(=O)/N=C2\CCN(C)C2)=C1
InChIInChI=1S/C14H19N3O/c1-11-5-3-4-6-12(9-11)15-14(18)16-13-7-8-17(2)10-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,15,18)/b16-13+
InChIKeyXJSYFULWGHMABY-DTQAZKPQSA-N
XLogP2.12
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea?
The IUPAC name of (3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea (CID 143564671) is (3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea.
What is the SMILES notation for (3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea?
The canonical SMILES for (3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea is CC1C=CC=CC(NC(=O)/N=C2\CCN(C)C2)=C1.
What is the InChIKey of (3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea?
The InChIKey is XJSYFULWGHMABY-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11-5-3-4-6-12(9-11)15-14(18)16-13-7-8-17(2)10-13/h3-6,9,11H,7-8,10H2,1-2H3,(H,15,18)/b16-13+.
What are the key properties of (3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea?
(3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea has a molecular weight of 245.33 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylpyrrolidin-3-ylidene)urea is sourced from PubChem (CID 143564671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).