methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate

C28H40N2O5 — CID 67272094

IUPACmethyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCCCO)c1
InChIInChI=1S/C28H40N2O5/c1-4-5-6-7-8-17-29-28(33)30(2)24-12-9-11-23(21-24)25-15-13-22(14-16-27(32)34-3)20-26(25)35-19-10-18-31/h9,11-13,15,20-21,31H,4-8,10,14,16-19H2,1-3H3,(H,29,33)
InChIKeyXNSXQYKEXXUDRB-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.34
Rot. Bonds15

About methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate

methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate (PubChem CID 67272094) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate
PubChem CID67272094
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Namemethyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCCCO)c1
InChIInChI=1S/C28H40N2O5/c1-4-5-6-7-8-17-29-28(33)30(2)24-12-9-11-23(21-24)25-15-13-22(14-16-27(32)34-3)20-26(25)35-19-10-18-31/h9,11-13,15,20-21,31H,4-8,10,14,16-19H2,1-3H3,(H,29,33)
InChIKeyXNSXQYKEXXUDRB-UHFFFAOYSA-N
XLogP5.34
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate (CID 67272094) is methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCCCO)c1.
What is the InChIKey of methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate?
The InChIKey is XNSXQYKEXXUDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-4-5-6-7-8-17-29-28(33)30(2)24-12-9-11-23(21-24)25-15-13-22(14-16-27(32)34-3)20-26(25)35-19-10-18-31/h9,11-13,15,20-21,31H,4-8,10,14,16-19H2,1-3H3,(H,29,33).
What are the key properties of methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate?
methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate has a molecular weight of 484.64 g/mol, XLogP of 5.34, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate is sourced from PubChem (CID 67272094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).