1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea

C20H27N3O — CID 40539368

IUPAC1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea
SMILESCC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N\NC(=O)Nc1ccccc1
InChIInChI=1S/C20H27N3O/c1-15-9-8-14-20(3,4)18(15)13-12-16(2)22-23-19(24)21-17-10-6-5-7-11-17/h5-7,9-13,18H,8,14H2,1-4H3,(H2,21,23,24)/b13-12+,22-16-/t18-/m1/s1
InChIKeyUVFFBWUHUQKZPG-HOLQBUJASA-N
MW325.46 g/mol
LogP5.12
Rot. Bonds4

About 1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea

1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea (PubChem CID 40539368) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea.

Molecular Properties

Compound Name1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea
PubChem CID40539368
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea
SMILESCC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N\NC(=O)Nc1ccccc1
InChIInChI=1S/C20H27N3O/c1-15-9-8-14-20(3,4)18(15)13-12-16(2)22-23-19(24)21-17-10-6-5-7-11-17/h5-7,9-13,18H,8,14H2,1-4H3,(H2,21,23,24)/b13-12+,22-16-/t18-/m1/s1
InChIKeyUVFFBWUHUQKZPG-HOLQBUJASA-N
XLogP5.12
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.46
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea?
The IUPAC name of 1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea (CID 40539368) is 1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea.
What is the SMILES notation for 1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea?
The canonical SMILES for 1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea is CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N\NC(=O)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea?
The InChIKey is UVFFBWUHUQKZPG-HOLQBUJASA-N. The full InChI is InChI=1S/C20H27N3O/c1-15-9-8-14-20(3,4)18(15)13-12-16(2)22-23-19(24)21-17-10-6-5-7-11-17/h5-7,9-13,18H,8,14H2,1-4H3,(H2,21,23,24)/b13-12+,22-16-/t18-/m1/s1.
What are the key properties of 1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea?
1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea has a molecular weight of 325.46 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea is sourced from PubChem (CID 40539368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).