1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea

C25H35ClN2O2 — CID 15137699

IUPAC1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
SMILESCCCCc1ccc(CN(CCCCCCO)C(=O)Nc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C25H35ClN2O2/c1-3-4-9-21-10-12-22(13-11-21)19-28(16-7-5-6-8-17-29)25(30)27-24-15-14-23(26)18-20(24)2/h10-15,18,29H,3-9,16-17,19H2,1-2H3,(H,27,30)
InChIKeyVJZQPPAHLDCBSM-UHFFFAOYSA-N
MW431.02 g/mol
LogP6.58
Rot. Bonds12

About 1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea

1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea (PubChem CID 15137699) has the molecular formula C25H35ClN2O2 and a molecular weight of 431.02 g/mol. Its IUPAC name is 1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea.

Molecular Properties

Compound Name1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
PubChem CID15137699
Molecular FormulaC25H35ClN2O2
Molecular Weight431.02 g/mol
Exact Mass430.24
IUPAC Name1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
SMILESCCCCc1ccc(CN(CCCCCCO)C(=O)Nc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C25H35ClN2O2/c1-3-4-9-21-10-12-22(13-11-21)19-28(16-7-5-6-8-17-29)25(30)27-24-15-14-23(26)18-20(24)2/h10-15,18,29H,3-9,16-17,19H2,1-2H3,(H,27,30)
InChIKeyVJZQPPAHLDCBSM-UHFFFAOYSA-N
XLogP6.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.02
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea
CID 154173929
1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
CID 154191574
1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
CID 15137562
N-(4-chloro-2-methylphenyl)-2-[5-hydroxypentyl(methyl)amino]acetamide
CID 107204090
3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 19934045
1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea
CID 15137604
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
CID 154422073
3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea
CID 15137610
[4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4593867
3-[4-(dimethylamino)-2-methylphenyl]-1-(2-hydroxyethyl)-1-pentylurea
CID 111120559
1-butyl-3-(2,4-dimethylphenyl)-1-(3-phenylpropyl)urea
CID 15137572

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea?
The IUPAC name of 1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea (CID 15137699) is 1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea.
What is the SMILES notation for 1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea?
The canonical SMILES for 1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea is CCCCc1ccc(CN(CCCCCCO)C(=O)Nc2ccc(Cl)cc2C)cc1.
What is the InChIKey of 1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea?
The InChIKey is VJZQPPAHLDCBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O2/c1-3-4-9-21-10-12-22(13-11-21)19-28(16-7-5-6-8-17-29)25(30)27-24-15-14-23(26)18-20(24)2/h10-15,18,29H,3-9,16-17,19H2,1-2H3,(H,27,30).
What are the key properties of 1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea?
1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea has a molecular weight of 431.02 g/mol, XLogP of 6.58, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea is sourced from PubChem (CID 15137699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).