methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate

C30H44N2O4 — CID 91348367

IUPACmethyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2cccc(CCC(=O)OC)c2OCCCCC)c1
InChIInChI=1S/C30H44N2O4/c1-5-7-9-10-11-21-31-30(34)32(3)26-17-13-16-25(23-26)27-18-14-15-24(19-20-28(33)35-4)29(27)36-22-12-8-6-2/h13-18,23H,5-12,19-22H2,1-4H3,(H,31,34)
InChIKeyLWSSMIXOXASWMB-UHFFFAOYSA-N
MW496.69 g/mol
LogP7.14
Rot. Bonds16

About methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate

methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate (PubChem CID 91348367) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate
PubChem CID91348367
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Namemethyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2cccc(CCC(=O)OC)c2OCCCCC)c1
InChIInChI=1S/C30H44N2O4/c1-5-7-9-10-11-21-31-30(34)32(3)26-17-13-16-25(23-26)27-18-14-15-24(19-20-28(33)35-4)29(27)36-22-12-8-6-2/h13-18,23H,5-12,19-22H2,1-4H3,(H,31,34)
InChIKeyLWSSMIXOXASWMB-UHFFFAOYSA-N
XLogP7.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 57.14
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

methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate
CID 67272094
methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272211
methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272954
methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272270
3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 91334936
methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
CID 90763161
methyl 3-[3-butoxy-4-[3-[methyl(phenylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 67272128
2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
CID 91431150
3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11533486
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid
CID 91480686
[3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid
CID 11558369

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate?
The IUPAC name of methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate (CID 91348367) is methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate?
The canonical SMILES for methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2cccc(CCC(=O)OC)c2OCCCCC)c1.
What is the InChIKey of methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate?
The InChIKey is LWSSMIXOXASWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-5-7-9-10-11-21-31-30(34)32(3)26-17-13-16-25(23-26)27-18-14-15-24(19-20-28(33)35-4)29(27)36-22-12-8-6-2/h13-18,23H,5-12,19-22H2,1-4H3,(H,31,34).
What are the key properties of methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate?
methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate has a molecular weight of 496.69 g/mol, XLogP of 7.14, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate is sourced from PubChem (CID 91348367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).