(3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

C21H35N3O3 — CID 95394404

IUPAC(3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(C2CCN(Cc3cc(C)c(C)o3)CC2)C1
InChIInChI=1S/C21H35N3O3/c1-16-13-20(27-17(16)2)15-23-10-6-19(7-11-23)24-9-4-5-18(14-24)21(25)22-8-12-26-3/h13,18-19H,4-12,14-15H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyJMMUEWQMEDPRNN-SFHVURJKSA-N
MW377.53 g/mol
LogP2.34
Rot. Bonds7

About (3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

(3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide (PubChem CID 95394404) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is (3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
PubChem CID95394404
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name(3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(C2CCN(Cc3cc(C)c(C)o3)CC2)C1
InChIInChI=1S/C21H35N3O3/c1-16-13-20(27-17(16)2)15-23-10-6-19(7-11-23)24-9-4-5-18(14-24)21(25)22-8-12-26-3/h13,18-19H,4-12,14-15H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyJMMUEWQMEDPRNN-SFHVURJKSA-N
XLogP2.34
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95222683
1-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56865643
(3R)-1-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95502510
1-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56756459
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56874680
(3R)-1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95554371
(3R)-1-[1-[(2-ethylphenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95218762
(3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95206919
1-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56745532
N-(2-methoxyethyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 56759926
(3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95188586
(3R)-1-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95202895

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide (CID 95394404) is (3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide is COCCNC(=O)[C@H]1CCCN(C2CCN(Cc3cc(C)c(C)o3)CC2)C1.
What is the InChIKey of (3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The InChIKey is JMMUEWQMEDPRNN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-16-13-20(27-17(16)2)15-23-10-6-19(7-11-23)24-9-4-5-18(14-24)21(25)22-8-12-26-3/h13,18-19H,4-12,14-15H2,1-3H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
(3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95394404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).