1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea

C27H34N4O3 — CID 6477429

IUPAC1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea
SMILESCOc1ccc(/C=C/C(=N/NC(=O)N/N=C(/C=C/c2ccc(OC)cc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C27H34N4O3/c1-19(2)25(17-11-21-7-13-23(33-5)14-8-21)28-30-27(32)31-29-26(20(3)4)18-12-22-9-15-24(34-6)16-10-22/h7-20H,1-6H3,(H2,30,31,32)/b17-11+,18-12+,28-25-,29-26-
InChIKeyXWIYUBIKBZDADU-QDEGCUTNSA-N
MW462.59 g/mol
LogP5.75
Rot. Bonds10

About 1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea

1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea (PubChem CID 6477429) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea.

Molecular Properties

Compound Name1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea
PubChem CID6477429
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea
SMILESCOc1ccc(/C=C/C(=N/NC(=O)N/N=C(/C=C/c2ccc(OC)cc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C27H34N4O3/c1-19(2)25(17-11-21-7-13-23(33-5)14-8-21)28-30-27(32)31-29-26(20(3)4)18-12-22-9-15-24(34-6)16-10-22/h7-20H,1-6H3,(H2,30,31,32)/b17-11+,18-12+,28-25-,29-26-
InChIKeyXWIYUBIKBZDADU-QDEGCUTNSA-N
XLogP5.75
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea?
The IUPAC name of 1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea (CID 6477429) is 1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea.
What is the SMILES notation for 1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea?
The canonical SMILES for 1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea is COc1ccc(/C=C/C(=N/NC(=O)N/N=C(/C=C/c2ccc(OC)cc2)C(C)C)C(C)C)cc1.
What is the InChIKey of 1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea?
The InChIKey is XWIYUBIKBZDADU-QDEGCUTNSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-19(2)25(17-11-21-7-13-23(33-5)14-8-21)28-30-27(32)31-29-26(20(3)4)18-12-22-9-15-24(34-6)16-10-22/h7-20H,1-6H3,(H2,30,31,32)/b17-11+,18-12+,28-25-,29-26-.
What are the key properties of 1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea?
1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea has a molecular weight of 462.59 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-[(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-ylidene]amino]urea is sourced from PubChem (CID 6477429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).