ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate

C28H40N2O5 — CID 23192945

IUPACethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C28H40N2O5/c1-6-8-9-10-13-20-30(27(32)29-24-14-11-12-15-25(24)33-5)21-22-16-18-23(19-17-22)35-28(3,4)26(31)34-7-2/h11-12,14-19H,6-10,13,20-21H2,1-5H3,(H,29,32)
InChIKeyXYRKPWJOSWBCPF-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.42
Rot. Bonds14

About ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 23192945) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID23192945
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Nameethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C28H40N2O5/c1-6-8-9-10-13-20-30(27(32)29-24-14-11-12-15-25(24)33-5)21-22-16-18-23(19-17-22)35-28(3,4)26(31)34-7-2/h11-12,14-19H,6-10,13,20-21H2,1-5H3,(H,29,32)
InChIKeyXYRKPWJOSWBCPF-UHFFFAOYSA-N
XLogP6.42
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.42
H-Bond Donors ≤ 51
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-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 22924121
ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924160
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate
CID 22924110
2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 67686088
ethyl 3-[4-[[(2,4-dimethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]butanoate
CID 67686131
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
ethyl 2-[[(2-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4001186
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-(4-hydroxybutoxy)phenyl]methyl]urea
CID 154422073
2-ethoxy-3-[4-[2-[(2-methoxyphenyl)carbamoyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232444
3-(2,4-dimethoxyphenyl)-1-heptyl-1-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]urea
CID 54188863
3-(2-methoxyphenyl)-1-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 55570707

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate (CID 23192945) is ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate is CCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccccc1OC.
What is the InChIKey of ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is XYRKPWJOSWBCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-6-8-9-10-13-20-30(27(32)29-24-14-11-12-15-25(24)33-5)21-22-16-18-23(19-17-22)35-28(3,4)26(31)34-7-2/h11-12,14-19H,6-10,13,20-21H2,1-5H3,(H,29,32).
What are the key properties of ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 484.64 g/mol, XLogP of 6.42, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 23192945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).