ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate

C28H40N2O5 — CID 22924110

IUPACethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCC(NC(=O)Nc1ccccc1OC)c1ccc(OC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C28H40N2O5/c1-6-8-9-10-11-14-23(29-27(32)30-24-15-12-13-16-25(24)33-5)21-17-19-22(20-18-21)35-28(3,4)26(31)34-7-2/h12-13,15-20,23H,6-11,14H2,1-5H3,(H2,29,30,32)
InChIKeyRIWBHJZPFPNBOV-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.64
Rot. Bonds14

About ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate (PubChem CID 22924110) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate
PubChem CID22924110
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Nameethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCC(NC(=O)Nc1ccccc1OC)c1ccc(OC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C28H40N2O5/c1-6-8-9-10-11-14-23(29-27(32)30-24-15-12-13-16-25(24)33-5)21-17-19-22(20-18-21)35-28(3,4)26(31)34-7-2/h12-13,15-20,23H,6-11,14H2,1-5H3,(H2,29,30,32)
InChIKeyRIWBHJZPFPNBOV-UHFFFAOYSA-N
XLogP6.64
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.64
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

ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
1-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)propyl]urea
CID 78798433
1-(2-methoxyphenyl)-3-[1-(4-methylphenyl)propyl]urea
CID 133204326
4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid
CID 68806304
1-(2-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]urea
CID 100747414
1-(2-amino-1-phenylethyl)-3-(2-methoxyphenyl)urea
CID 63767864
1-phenyloctylcarbamic acid
CID 90271204
1-phenylnonylcarbamic acid
CID 67252081
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
ethyl 2,2-difluoro-3-(2-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 162536758
1-butan-2-yl-3-(2-methoxyphenyl)urea
CID 19167871
1-phenylhexylcarbamic acid
CID 21477897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate (CID 22924110) is ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate is CCCCCCCC(NC(=O)Nc1ccccc1OC)c1ccc(OC(C)(C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate?
The InChIKey is RIWBHJZPFPNBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-6-8-9-10-11-14-23(29-27(32)30-24-15-12-13-16-25(24)33-5)21-17-19-22(20-18-21)35-28(3,4)26(31)34-7-2/h12-13,15-20,23H,6-11,14H2,1-5H3,(H2,29,30,32).
What are the key properties of ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate has a molecular weight of 484.64 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22924110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).