(2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid

C16H24N2O2 — CID 129401602

IUPAC(2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CCC(Nc2cccc(C)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-3-15(16(19)20)18-9-7-13(8-10-18)17-14-6-4-5-12(2)11-14/h4-6,11,13,15,17H,3,7-10H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyOXFXKYXDXXOBST-HNNXBMFYSA-N
MW276.38 g/mol
LogP2.73
Rot. Bonds5

About (2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid

(2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid (PubChem CID 129401602) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid
PubChem CID129401602
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CCC(Nc2cccc(C)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-3-15(16(19)20)18-9-7-13(8-10-18)17-14-6-4-5-12(2)11-14/h4-6,11,13,15,17H,3,7-10H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyOXFXKYXDXXOBST-HNNXBMFYSA-N
XLogP2.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-[4-(3-methylanilino)piperidin-1-yl]ethanone
CID 144655325
2-amino-1-[4-(3-methylanilino)piperidin-1-yl]ethanone;dihydrochloride
CID 119892722
4-[4-(3-methylanilino)piperidin-1-yl]butan-1-ol
CID 111457378
2-[4-(3-methylanilino)piperidin-1-yl]-1-phenylethanol
CID 111457377
6-[4-(3-methylanilino)piperidin-1-yl]pyridine-2-carboxylic acid
CID 122053938
(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one
CID 119892713
2-(2-methoxyethylamino)-1-[4-(3-methylanilino)piperidin-1-yl]ethanone;dihydrochloride
CID 119892742
N-(3-methylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755634
1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]butan-2-ylcarbamic acid
CID 175598356
N-ethyl-3-[(1-propan-2-ylpiperidin-4-yl)amino]benzamide
CID 43680712
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
N-(3-butan-2-yloxyphenyl)-1-propan-2-ylpiperidin-4-amine
CID 62326820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid (CID 129401602) is (2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid is CC[C@@H](C(=O)O)N1CCC(Nc2cccc(C)c2)CC1.
What is the InChIKey of (2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid?
The InChIKey is OXFXKYXDXXOBST-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-15(16(19)20)18-9-7-13(8-10-18)17-14-6-4-5-12(2)11-14/h4-6,11,13,15,17H,3,7-10H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid?
(2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 129401602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).