3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea

C26H37ClN2O4 — CID 19934045

IUPAC3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea
SMILESCCCCCCCN(Cc1ccc(OCCOC)cc1)C(=O)Nc1ccc(Cl)cc1OCC
InChIInChI=1S/C26H37ClN2O4/c1-4-6-7-8-9-16-29(20-21-10-13-23(14-11-21)33-18-17-31-3)26(30)28-24-15-12-22(27)19-25(24)32-5-2/h10-15,19H,4-9,16-18,20H2,1-3H3,(H,28,30)
InChIKeyDYDQDQCWNOZQAN-UHFFFAOYSA-N
MW477.05 g/mol
LogP6.77
Rot. Bonds15

About 3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea

3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea (PubChem CID 19934045) has the molecular formula C26H37ClN2O4 and a molecular weight of 477.05 g/mol. Its IUPAC name is 3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea
PubChem CID19934045
Molecular FormulaC26H37ClN2O4
Molecular Weight477.05 g/mol
Exact Mass476.24
IUPAC Name3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea
SMILESCCCCCCCN(Cc1ccc(OCCOC)cc1)C(=O)Nc1ccc(Cl)cc1OCC
InChIInChI=1S/C26H37ClN2O4/c1-4-6-7-8-9-16-29(20-21-10-13-23(14-11-21)33-18-17-31-3)26(30)28-24-15-12-22(27)19-25(24)32-5-2/h10-15,19H,4-9,16-18,20H2,1-3H3,(H,28,30)
InChIKeyDYDQDQCWNOZQAN-UHFFFAOYSA-N
XLogP6.77
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
CID 154422073
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
3-(2,4-dichlorophenyl)-1-[(4-pentoxyphenyl)methyl]-1-[(4-pentylphenyl)methyl]urea
CID 15137610
3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea
CID 15137652
1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
CID 15137699
3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233912
1-[(4-butylphenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-heptylurea
CID 154173929
ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate
CID 67686131
ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924160
ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
3-(4-butoxyphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 121085289

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea?
The IUPAC name of 3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea (CID 19934045) is 3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea.
What is the SMILES notation for 3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea?
The canonical SMILES for 3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea is CCCCCCCN(Cc1ccc(OCCOC)cc1)C(=O)Nc1ccc(Cl)cc1OCC.
What is the InChIKey of 3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea?
The InChIKey is DYDQDQCWNOZQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN2O4/c1-4-6-7-8-9-16-29(20-21-10-13-23(14-11-21)33-18-17-31-3)26(30)28-24-15-12-22(27)19-25(24)32-5-2/h10-15,19H,4-9,16-18,20H2,1-3H3,(H,28,30).
What are the key properties of 3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea?
3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea has a molecular weight of 477.05 g/mol, XLogP of 6.77, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea is sourced from PubChem (CID 19934045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).