N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide

C20H31N3O2 — CID 126424306

IUPACN-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide
SMILESCc1cccc(CNC(=O)N2CCC(N3CCC[C@H](O)C3)CC2)c1C
InChIInChI=1S/C20H31N3O2/c1-15-5-3-6-17(16(15)2)13-21-20(25)22-11-8-18(9-12-22)23-10-4-7-19(24)14-23/h3,5-6,18-19,24H,4,7-14H2,1-2H3,(H,21,25)/t19-/m0/s1
InChIKeyBFYNWESHGJFRCH-IBGZPJMESA-N
MW345.49 g/mol
LogP2.43
Rot. Bonds3

About N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide

N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide (PubChem CID 126424306) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide
PubChem CID126424306
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide
SMILESCc1cccc(CNC(=O)N2CCC(N3CCC[C@H](O)C3)CC2)c1C
InChIInChI=1S/C20H31N3O2/c1-15-5-3-6-17(16(15)2)13-21-20(25)22-11-8-18(9-12-22)23-10-4-7-19(24)14-23/h3,5-6,18-19,24H,4,7-14H2,1-2H3,(H,21,25)/t19-/m0/s1
InChIKeyBFYNWESHGJFRCH-IBGZPJMESA-N
XLogP2.43
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide (CID 126424306) is N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide is Cc1cccc(CNC(=O)N2CCC(N3CCC[C@H](O)C3)CC2)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide?
The InChIKey is BFYNWESHGJFRCH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-5-3-6-17(16(15)2)13-21-20(25)22-11-8-18(9-12-22)23-10-4-7-19(24)14-23/h3,5-6,18-19,24H,4,7-14H2,1-2H3,(H,21,25)/t19-/m0/s1.
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide?
N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 126424306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).