3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea

C31H38Cl2N2O2 — CID 15137610

IUPAC3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea
SMILESCCCCCOc1ccc(CN(Cc2ccc(CCCCC)cc2)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C31H38Cl2N2O2/c1-3-5-7-9-24-10-12-25(13-11-24)22-35(31(36)34-30-19-16-27(32)21-29(30)33)23-26-14-17-28(18-15-26)37-20-8-6-4-2/h10-19,21H,3-9,20,22-23H2,1-2H3,(H,34,36)
InChIKeyYPWJMCVFKRDPCA-UHFFFAOYSA-N
MW541.56 g/mol
LogP9.53
Rot. Bonds14

About 3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea

3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea (PubChem CID 15137610) has the molecular formula C31H38Cl2N2O2 and a molecular weight of 541.56 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea
PubChem CID15137610
Molecular FormulaC31H38Cl2N2O2
Molecular Weight541.56 g/mol
Exact Mass540.23
IUPAC Name3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea
SMILESCCCCCOc1ccc(CN(Cc2ccc(CCCCC)cc2)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C31H38Cl2N2O2/c1-3-5-7-9-24-10-12-25(13-11-24)22-35(31(36)34-30-19-16-27(32)21-29(30)33)23-26-14-17-28(18-15-26)37-20-8-6-4-2/h10-19,21H,3-9,20,22-23H2,1-2H3,(H,34,36)
InChIKeyYPWJMCVFKRDPCA-UHFFFAOYSA-N
XLogP9.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 4733017
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CID 22233912
N-(2,4-dichlorophenyl)-4-(4-ethylphenoxy)butanamide
CID 19176294
3-(2,4-dichlorophenyl)-1,1-dipropylurea
CID 3499106
3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-(2-pentylsulfanylethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230543
3-(4-butoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4088773
1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea
CID 154173929
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
CID 154422073
3-(2,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058711
1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
CID 15137699
3-(4-chlorophenyl)-N-(4-pentoxyphenyl)propanamide
CID 19220836

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea (CID 15137610) is 3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea is CCCCCOc1ccc(CN(Cc2ccc(CCCCC)cc2)C(=O)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea?
The InChIKey is YPWJMCVFKRDPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N2O2/c1-3-5-7-9-24-10-12-25(13-11-24)22-35(31(36)34-30-19-16-27(32)21-29(30)33)23-26-14-17-28(18-15-26)37-20-8-6-4-2/h10-19,21H,3-9,20,22-23H2,1-2H3,(H,34,36).
What are the key properties of 3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea?
3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea has a molecular weight of 541.56 g/mol, XLogP of 9.53, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea is sourced from PubChem (CID 15137610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).