3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid

C17H26N2O4 — CID 122000751

IUPAC3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid
SMILESCCCCC(NC(=O)N(C)CCC(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C17H26N2O4/c1-4-5-6-15(13-7-9-14(23-3)10-8-13)18-17(22)19(2)12-11-16(20)21/h7-10,15H,4-6,11-12H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyXWFYLBCPXSDCIW-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.04
Rot. Bonds9

About 3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid

3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid (PubChem CID 122000751) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid
PubChem CID122000751
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid
SMILESCCCCC(NC(=O)N(C)CCC(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C17H26N2O4/c1-4-5-6-15(13-7-9-14(23-3)10-8-13)18-17(22)19(2)12-11-16(20)21/h7-10,15H,4-6,11-12H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyXWFYLBCPXSDCIW-UHFFFAOYSA-N
XLogP3.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000754
3-[(5-methoxy-1-phenylpentyl)carbamoyl-methylamino]propanoic acid
CID 122012489
5-[1-(4-methoxyphenyl)pentylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 119114121
2-amino-N-[1-(4-methoxyphenyl)pentyl]acetamide;hydrochloride
CID 119318115
N-[1-(4-methoxyphenyl)pentyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119774273
3-(methanesulfonamido)-N-[(1R)-1-(4-methoxyphenyl)pentyl]propanamide
CID 95151859
4-(aminomethyl)-N-[1-(4-methoxyphenyl)pentyl]benzamide
CID 119318120
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
4-[1-(4-methoxyphenyl)propylamino]butanoic acid
CID 54920949
N-[1-(4-methoxyphenyl)pentyl]aniline
CID 102396772
3-[[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911529
(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)pentyl]oxolane-2-carboxamide
CID 120792152

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid (CID 122000751) is 3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid is CCCCC(NC(=O)N(C)CCC(=O)O)c1ccc(OC)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid?
The InChIKey is XWFYLBCPXSDCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-4-5-6-15(13-7-9-14(23-3)10-8-13)18-17(22)19(2)12-11-16(20)21/h7-10,15H,4-6,11-12H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid?
3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid has a molecular weight of 322.41 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)pentylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122000751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).