1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea

C25H27N3O3 — CID 45146203

IUPAC1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea
SMILESCc1cccc(C)c1OCCCOc1ccc(/C=N/NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H27N3O3/c1-19-8-6-9-20(2)24(19)31-17-7-16-30-23-14-12-21(13-15-23)18-26-28-25(29)27-22-10-4-3-5-11-22/h3-6,8-15,18H,7,16-17H2,1-2H3,(H2,27,28,29)/b26-18+
InChIKeyCJPRJQUXGQTMCE-NLRVBDNBSA-N
MW417.51 g/mol
LogP5.31
Rot. Bonds9

About 1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea

1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea (PubChem CID 45146203) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea
PubChem CID45146203
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea
SMILESCc1cccc(C)c1OCCCOc1ccc(/C=N/NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H27N3O3/c1-19-8-6-9-20(2)24(19)31-17-7-16-30-23-14-12-21(13-15-23)18-26-28-25(29)27-22-10-4-3-5-11-22/h3-6,8-15,18H,7,16-17H2,1-2H3,(H2,27,28,29)/b26-18+
InChIKeyCJPRJQUXGQTMCE-NLRVBDNBSA-N
XLogP5.31
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.31
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

1-(4-butoxyphenyl)-3-[(4-methoxyphenyl)methylideneamino]urea
CID 19165743
(2R)-2-[4-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 124649475
1-[[4-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 5200556
1-(3-chlorophenyl)-3-[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 110537001
1-(benzylideneamino)-3-(4-methoxyphenyl)urea
CID 154302769
N-(4-fluorophenyl)-2-[4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6091071
1-(2-methylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]urea
CID 4309839
1-(2-methylphenyl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 3303187
2-[4-[(E)-[(4-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate
CID 6876114
1-(2-methylphenyl)-3-[[4-(2-methylpropoxy)phenyl]methylideneamino]urea
CID 926788
1-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508753
1-[[2-[3-(3-methoxyphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea
CID 3318003

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea (CID 45146203) is 1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea is Cc1cccc(C)c1OCCCOc1ccc(/C=N/NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea?
The InChIKey is CJPRJQUXGQTMCE-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-19-8-6-9-20(2)24(19)31-17-7-16-30-23-14-12-21(13-15-23)18-26-28-25(29)27-22-10-4-3-5-11-22/h3-6,8-15,18H,7,16-17H2,1-2H3,(H2,27,28,29)/b26-18+.
What are the key properties of 1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea?
1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea has a molecular weight of 417.51 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 45146203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).