1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea

C24H34N2O3 — CID 42705085

IUPAC1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
SMILESCCCCNC(=O)N(CCCC)Cc1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C24H34N2O3/c1-4-6-15-25-24(27)26(16-7-5-2)18-21-13-14-22(23(17-21)28-3)29-19-20-11-9-8-10-12-20/h8-14,17H,4-7,15-16,18-19H2,1-3H3,(H,25,27)
InChIKeyOCBZOEHIPPOAML-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.39
Rot. Bonds12

About 1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea

1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (PubChem CID 42705085) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
PubChem CID42705085
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
SMILESCCCCNC(=O)N(CCCC)Cc1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C24H34N2O3/c1-4-6-15-25-24(27)26(16-7-5-2)18-21-13-14-22(23(17-21)28-3)29-19-20-11-9-8-10-12-20/h8-14,17H,4-7,15-16,18-19H2,1-3H3,(H,25,27)
InChIKeyOCBZOEHIPPOAML-UHFFFAOYSA-N
XLogP5.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butyl-1-[5-(diethylamino)pentan-2-yl]-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708399
1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 42705090
1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 71175731
N-butyl-2-ethyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexanamide
CID 42705071
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 4562686
3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708379
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea
CID 108891350
3-butyl-1-[2-(2,4-dichlorophenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]urea
CID 42709219
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708372
4-butyl-N-[2-(dibutylamino)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide;N',N'-dibutyl-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 158123048

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The IUPAC name of 1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (CID 42705085) is 1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.
What is the SMILES notation for 1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The canonical SMILES for 1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is CCCCNC(=O)N(CCCC)Cc1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of 1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The InChIKey is OCBZOEHIPPOAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-4-6-15-25-24(27)26(16-7-5-2)18-21-13-14-22(23(17-21)28-3)29-19-20-11-9-8-10-12-20/h8-14,17H,4-7,15-16,18-19H2,1-3H3,(H,25,27).
What are the key properties of 1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea has a molecular weight of 398.55 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is sourced from PubChem (CID 42705085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).