N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide

C17H27N2O+ — CID 8894626

IUPACN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide
SMILESCc1ccc([C@H](C)NC(=O)C[NH+]2CCCCC2)cc1C
InChIInChI=1S/C17H26N2O/c1-13-7-8-16(11-14(13)2)15(3)18-17(20)12-19-9-5-4-6-10-19/h7-8,11,15H,4-6,9-10,12H2,1-3H3,(H,18,20)/p+1/t15-/m0/s1
InChIKeyWRLYWDDVLWTEIY-HNNXBMFYSA-O
MW275.42 g/mol
LogP1.55
Rot. Bonds4

About N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide (PubChem CID 8894626) has the molecular formula C17H27N2O+ and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide
PubChem CID8894626
Molecular FormulaC17H27N2O+
Molecular Weight275.42 g/mol
Exact Mass275.21
IUPAC NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide
SMILESCc1ccc([C@H](C)NC(=O)C[NH+]2CCCCC2)cc1C
InChIInChI=1S/C17H26N2O/c1-13-7-8-16(11-14(13)2)15(3)18-17(20)12-19-9-5-4-6-10-19/h7-8,11,15H,4-6,9-10,12H2,1-3H3,(H,18,20)/p+1/t15-/m0/s1
InChIKeyWRLYWDDVLWTEIY-HNNXBMFYSA-O
XLogP1.55
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 8583610
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide
CID 8894563
2-(azocan-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8583647
2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 51224203
2-[[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide
CID 8906855
3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 17326498
2-[bis(2-hydroxyethyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 110881147
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 34161966
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-naphthalen-2-ylethyl]acetamide
CID 8725806
2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 51243480
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8557758
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30988567

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide (CID 8894626) is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide is Cc1ccc([C@H](C)NC(=O)C[NH+]2CCCCC2)cc1C.
What is the InChIKey of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide?
The InChIKey is WRLYWDDVLWTEIY-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H26N2O/c1-13-7-8-16(11-14(13)2)15(3)18-17(20)12-19-9-5-4-6-10-19/h7-8,11,15H,4-6,9-10,12H2,1-3H3,(H,18,20)/p+1/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide?
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide has a molecular weight of 275.42 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-piperidin-1-ium-1-ylacetamide is sourced from PubChem (CID 8894626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).