3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea

C27H40N2O5 — CID 154422073

IUPAC3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
SMILESCCCCCCCN(Cc1ccc(OCCCCO)cc1)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C27H40N2O5/c1-4-5-6-7-8-17-29(21-22-11-13-23(14-12-22)34-19-10-9-18-30)27(31)28-25-16-15-24(32-2)20-26(25)33-3/h11-16,20,30H,4-10,17-19,21H2,1-3H3,(H,28,31)
InChIKeyAQYBTNFNPOLAJE-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.86
Rot. Bonds16

About 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea

3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea (PubChem CID 154422073) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
PubChem CID154422073
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Name3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
SMILESCCCCCCCN(Cc1ccc(OCCCCO)cc1)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C27H40N2O5/c1-4-5-6-7-8-17-29(21-22-11-13-23(14-12-22)34-19-10-9-18-30)27(31)28-25-16-15-24(32-2)20-26(25)33-3/h11-16,20,30H,4-10,17-19,21H2,1-3H3,(H,28,31)
InChIKeyAQYBTNFNPOLAJE-UHFFFAOYSA-N
XLogP5.86
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea
CID 54188863
3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 19934045
ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate
CID 67686131
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea
CID 15137652
methyl 4-[[4-hydroxybutyl-[(2-methoxy-4-phenylphenyl)carbamoyl]amino]methyl]benzoate
CID 175325666
1-butyl-3-(2,4-dimethoxyphenyl)-1-methylurea
CID 23849485
ethyl 3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]propanoate
CID 42697513
1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
CID 3325887
ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
N-(2,4-dimethoxyphenyl)-4-oxo-4-(4-pentoxyphenyl)butanamide
CID 18269206
1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
CID 15137699

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea (CID 154422073) is 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea is CCCCCCCN(Cc1ccc(OCCCCO)cc1)C(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea?
The InChIKey is AQYBTNFNPOLAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-4-5-6-7-8-17-29(21-22-11-13-23(14-12-22)34-19-10-9-18-30)27(31)28-25-16-15-24(32-2)20-26(25)33-3/h11-16,20,30H,4-10,17-19,21H2,1-3H3,(H,28,31).
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea?
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea has a molecular weight of 472.63 g/mol, XLogP of 5.86, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea is sourced from PubChem (CID 154422073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).