[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea

C25H43N3O3 — CID 10812700

IUPAC[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=N/NC(N)=O)cc1OC
InChIInChI=1S/C25H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-31-23-18-17-22(20-24(23)30-2)21-27-28-25(26)29/h17-18,20-21H,3-16,19H2,1-2H3,(H3,26,28,29)/b27-21+
InChIKeyJXZKXEYKDSTQPG-SZXQPVLSSA-N
MW433.64 g/mol
LogP6.56
Rot. Bonds19

About [(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea

[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea (PubChem CID 10812700) has the molecular formula C25H43N3O3 and a molecular weight of 433.64 g/mol. Its IUPAC name is [(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
PubChem CID10812700
Molecular FormulaC25H43N3O3
Molecular Weight433.64 g/mol
Exact Mass433.33
IUPAC Name[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=N/NC(N)=O)cc1OC
InChIInChI=1S/C25H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-31-23-18-17-22(20-24(23)30-2)21-27-28-25(26)29/h17-18,20-21H,3-16,19H2,1-2H3,(H3,26,28,29)/b27-21+
InChIKeyJXZKXEYKDSTQPG-SZXQPVLSSA-N
XLogP6.56
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812
[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110535880
[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]urea
CID 112538734
[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]urea
CID 7832387
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 9075566
[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 2588719
1-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491
N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515387
4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide
CID 124551504
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
CID 6003195

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea?
The IUPAC name of [(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea (CID 10812700) is [(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea is CCCCCCCCCCCCCCCCOc1ccc(/C=N/NC(N)=O)cc1OC.
What is the InChIKey of [(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea?
The InChIKey is JXZKXEYKDSTQPG-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-31-23-18-17-22(20-24(23)30-2)21-27-28-25(26)29/h17-18,20-21H,3-16,19H2,1-2H3,(H3,26,28,29)/b27-21+.
What are the key properties of [(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea?
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea has a molecular weight of 433.64 g/mol, XLogP of 6.56, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 10812700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).