2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid

C21H39N3O3 — CID 74576718

IUPAC2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)CCN(C)CCC1CN(C(=O)C2CCCCC2)CCC1CC(=O)O
InChIInChI=1S/C21H39N3O3/c1-22(2)13-14-23(3)11-9-19-16-24(12-10-18(19)15-20(25)26)21(27)17-7-5-4-6-8-17/h17-19H,4-16H2,1-3H3,(H,25,26)
InChIKeyVHTDFUPENLXTDS-UHFFFAOYSA-N
MW381.56 g/mol
LogP2.39
Rot. Bonds9

About 2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid

2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid (PubChem CID 74576718) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
PubChem CID74576718
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Name2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)CCN(C)CCC1CN(C(=O)C2CCCCC2)CCC1CC(=O)O
InChIInChI=1S/C21H39N3O3/c1-22(2)13-14-23(3)11-9-19-16-24(12-10-18(19)15-20(25)26)21(27)17-7-5-4-6-8-17/h17-19H,4-16H2,1-3H3,(H,25,26)
InChIKeyVHTDFUPENLXTDS-UHFFFAOYSA-N
XLogP2.39
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 28960117
2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163136790
2-[1-(cyclobutanecarbonyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid
CID 74418927
2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576720
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28959591
(3-amino-4-ethylpiperidin-1-yl)-cyclopentylmethanone
CID 165439908
2-[1-(cycloheptanecarbonyl)piperidin-4-yl]acetic acid
CID 79614731
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136738
2-[1-(cycloheptanecarbonyl)piperidin-3-yl]acetic acid
CID 62691115
2-[1-acetyl-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74419182
[3-amino-4-(2-methylpropyl)piperidin-1-yl]-cyclohexylmethanone
CID 165440986
2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614736

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid (CID 74576718) is 2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid is CN(C)CCN(C)CCC1CN(C(=O)C2CCCCC2)CCC1CC(=O)O.
What is the InChIKey of 2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is VHTDFUPENLXTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O3/c1-22(2)13-14-23(3)11-9-19-16-24(12-10-18(19)15-20(25)26)21(27)17-7-5-4-6-8-17/h17-19H,4-16H2,1-3H3,(H,25,26).
What are the key properties of 2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid?
2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 381.56 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 74576718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).