3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea

C39H56N2O7 — CID 19934082

IUPAC3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea
SMILESCCCCCCCN(Cc1ccc(OCOCCOC)cc1)C(=O)Nc1c(OC)cc(OC)cc1OC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C39H56N2O7/c1-8-9-10-11-15-22-41(28-30-18-20-32(21-19-30)47-29-46-24-23-43-5)38(42)40-37-34(45-7)25-33(44-6)26-35(37)48-36(27-39(2,3)4)31-16-13-12-14-17-31/h12-14,16-21,25-26,36H,8-11,15,22-24,27-29H2,1-7H3,(H,40,42)
InChIKeyMZTVTVSGBVGPTB-UHFFFAOYSA-N
MW664.88 g/mol
LogP9.26
Rot. Bonds21

About 3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea

3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea (PubChem CID 19934082) has the molecular formula C39H56N2O7 and a molecular weight of 664.88 g/mol. Its IUPAC name is 3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea
PubChem CID19934082
Molecular FormulaC39H56N2O7
Molecular Weight664.88 g/mol
Exact Mass664.41
IUPAC Name3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea
SMILESCCCCCCCN(Cc1ccc(OCOCCOC)cc1)C(=O)Nc1c(OC)cc(OC)cc1OC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C39H56N2O7/c1-8-9-10-11-15-22-41(28-30-18-20-32(21-19-30)47-29-46-24-23-43-5)38(42)40-37-34(45-7)25-33(44-6)26-35(37)48-36(27-39(2,3)4)31-16-13-12-14-17-31/h12-14,16-21,25-26,36H,8-11,15,22-24,27-29H2,1-7H3,(H,40,42)
InChIKeyMZTVTVSGBVGPTB-UHFFFAOYSA-N
XLogP9.26
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
2-[4-[2-[heptyl-[(2,4,6-trimethoxyphenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 22924186
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
CID 154422073
ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate
CID 67686131
2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 67686088
3-(4-chloro-2-ethoxyphenyl)-1-heptyl-1-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 19934045
ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
2-[amino(tridecanoyl)amino]-2-phenyl-N-(2,4,6-trimethoxyphenyl)acetamide
CID 67723815
2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232444
3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea
CID 15137652
1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea
CID 54220876

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea?
The IUPAC name of 3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea (CID 19934082) is 3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea.
What is the SMILES notation for 3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea?
The canonical SMILES for 3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea is CCCCCCCN(Cc1ccc(OCOCCOC)cc1)C(=O)Nc1c(OC)cc(OC)cc1OC(CC(C)(C)C)c1ccccc1.
What is the InChIKey of 3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea?
The InChIKey is MZTVTVSGBVGPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N2O7/c1-8-9-10-11-15-22-41(28-30-18-20-32(21-19-30)47-29-46-24-23-43-5)38(42)40-37-34(45-7)25-33(44-6)26-35(37)48-36(27-39(2,3)4)31-16-13-12-14-17-31/h12-14,16-21,25-26,36H,8-11,15,22-24,27-29H2,1-7H3,(H,40,42).
What are the key properties of 3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea?
3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea has a molecular weight of 664.88 g/mol, XLogP of 9.26, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dimethyl-1-phenylbutoxy)-4,6-dimethoxyphenyl]-1-heptyl-1-[[4-(2-methoxyethoxymethoxy)phenyl]methyl]urea is sourced from PubChem (CID 19934082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).