2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide

C22H35N3O — CID 99970017

IUPAC2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
SMILESC[C@@H]1CCCN(c2ccc([C@H](C)NC(=O)CC3CCN(C)CC3)cc2)C1
InChIInChI=1S/C22H35N3O/c1-17-5-4-12-25(16-17)21-8-6-20(7-9-21)18(2)23-22(26)15-19-10-13-24(3)14-11-19/h6-9,17-19H,4-5,10-16H2,1-3H3,(H,23,26)/t17-,18+/m1/s1
InChIKeyHYJJINIPNBUMDQ-MSOLQXFVSA-N
MW357.54 g/mol
LogP3.83
Rot. Bonds5

About 2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide

2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide (PubChem CID 99970017) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
PubChem CID99970017
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
SMILESC[C@@H]1CCCN(c2ccc([C@H](C)NC(=O)CC3CCN(C)CC3)cc2)C1
InChIInChI=1S/C22H35N3O/c1-17-5-4-12-25(16-17)21-8-6-20(7-9-21)18(2)23-22(26)15-19-10-13-24(3)14-11-19/h6-9,17-19H,4-5,10-16H2,1-3H3,(H,23,26)/t17-,18+/m1/s1
InChIKeyHYJJINIPNBUMDQ-MSOLQXFVSA-N
XLogP3.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125054369
2-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125044027
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
3-(4-methylphenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132654688
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125043959
3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125042550
3-(4-methylphenyl)sulfanyl-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132660585
1-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-propylurea
CID 125059089
2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125058838
(3R)-1-methyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95706399
2-(4-ethylphenoxy)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 132657062
3-(2-fluorophenyl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 100513980

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide (CID 99970017) is 2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide is C[C@@H]1CCCN(c2ccc([C@H](C)NC(=O)CC3CCN(C)CC3)cc2)C1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The InChIKey is HYJJINIPNBUMDQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H35N3O/c1-17-5-4-12-25(16-17)21-8-6-20(7-9-21)18(2)23-22(26)15-19-10-13-24(3)14-11-19/h6-9,17-19H,4-5,10-16H2,1-3H3,(H,23,26)/t17-,18+/m1/s1.
What are the key properties of 2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide has a molecular weight of 357.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 99970017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).