1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea

C18H22N4O — CID 5406562

IUPAC1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea
SMILESCCN(CC)c1ccc(/C=N/NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H22N4O/c1-3-22(4-2)17-12-10-15(11-13-17)14-19-21-18(23)20-16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3,(H2,20,21,23)/b19-14+
InChIKeyQZDQIDWYIFEOFP-XMHGGMMESA-N
MW310.40 g/mol
LogP3.69
Rot. Bonds6

About 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea

1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea (PubChem CID 5406562) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea
PubChem CID5406562
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea
SMILESCCN(CC)c1ccc(/C=N/NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H22N4O/c1-3-22(4-2)17-12-10-15(11-13-17)14-19-21-18(23)20-16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3,(H2,20,21,23)/b19-14+
InChIKeyQZDQIDWYIFEOFP-XMHGGMMESA-N
XLogP3.69
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.69
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)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea (CID 5406562) is 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea is CCN(CC)c1ccc(/C=N/NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea?
The InChIKey is QZDQIDWYIFEOFP-XMHGGMMESA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-22(4-2)17-12-10-15(11-13-17)14-19-21-18(23)20-16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3,(H2,20,21,23)/b19-14+.
What are the key properties of 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea?
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea has a molecular weight of 310.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 5406562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).