2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

C25H37N3O4 — CID 74419124

IUPAC2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccccc1N1CCN(CCC2CN(C(=O)C3CCC3)CCC2CC(=O)O)CC1
InChIInChI=1S/C25H37N3O4/c1-32-23-8-3-2-7-22(23)27-15-13-26(14-16-27)11-9-21-18-28(25(31)19-5-4-6-19)12-10-20(21)17-24(29)30/h2-3,7-8,19-21H,4-6,9-18H2,1H3,(H,29,30)
InChIKeyNXCXWTXNTVKNSY-UHFFFAOYSA-N
MW443.59 g/mol
LogP2.95
Rot. Bonds8

About 2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 74419124) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID74419124
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccccc1N1CCN(CCC2CN(C(=O)C3CCC3)CCC2CC(=O)O)CC1
InChIInChI=1S/C25H37N3O4/c1-32-23-8-3-2-7-22(23)27-15-13-26(14-16-27)11-9-21-18-28(25(31)19-5-4-6-19)12-10-20(21)17-24(29)30/h2-3,7-8,19-21H,4-6,9-18H2,1H3,(H,29,30)
InChIKeyNXCXWTXNTVKNSY-UHFFFAOYSA-N
XLogP2.95
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313308
cyclobutyl-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 24719059
2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163136790
1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid
CID 28959506
2-[1-(4-methoxybenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 74576810
cyclohexyl-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42567976
1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030
2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313352
[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 42101485
[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 45175750

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 74419124) is 2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is COc1ccccc1N1CCN(CCC2CN(C(=O)C3CCC3)CCC2CC(=O)O)CC1.
What is the InChIKey of 2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is NXCXWTXNTVKNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-32-23-8-3-2-7-22(23)27-15-13-26(14-16-27)11-9-21-18-28(25(31)19-5-4-6-19)12-10-20(21)17-24(29)30/h2-3,7-8,19-21H,4-6,9-18H2,1H3,(H,29,30).
What are the key properties of 2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 443.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 74419124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).