(3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

C22H30ClN3O2 — CID 51592258

IUPAC(3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN(C2CCN(C)CC2)C1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C22H30ClN3O2/c1-15(21-13-17-12-18(23)5-6-20(17)28-21)24-22(27)16-4-3-9-26(14-16)19-7-10-25(2)11-8-19/h5-6,12-13,15-16,19H,3-4,7-11,14H2,1-2H3,(H,24,27)/t15-,16+/m0/s1
InChIKeyZSTLIDHLKKPAHT-JKSUJKDBSA-N
MW403.95 g/mol
LogP4.07
Rot. Bonds4

About (3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

(3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide (PubChem CID 51592258) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
PubChem CID51592258
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name(3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN(C2CCN(C)CC2)C1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C22H30ClN3O2/c1-15(21-13-17-12-18(23)5-6-20(17)28-21)24-22(27)16-4-3-9-26(14-16)19-7-10-25(2)11-8-19/h5-6,12-13,15-16,19H,3-4,7-11,14H2,1-2H3,(H,24,27)/t15-,16+/m0/s1
InChIKeyZSTLIDHLKKPAHT-JKSUJKDBSA-N
XLogP4.07
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 51592266
N-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46969665
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]cyclobutanecarboxamide
CID 9366149
(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 51592300
(2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide
CID 96523126
N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
CID 46696379
N-[1-(1-benzofuran-2-yl)ethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 55730052
(3R)-1-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 95904024
N'-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-N-methylpentanediamide
CID 86803113
3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide
CID 51872981
(3R)-N-[(1R)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 135378033
1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111435193

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide (CID 51592258) is (3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN(C2CCN(C)CC2)C1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of (3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide?
The InChIKey is ZSTLIDHLKKPAHT-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-15(21-13-17-12-18(23)5-6-20(17)28-21)24-22(27)16-4-3-9-26(14-16)19-7-10-25(2)11-8-19/h5-6,12-13,15-16,19H,3-4,7-11,14H2,1-2H3,(H,24,27)/t15-,16+/m0/s1.
What are the key properties of (3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide?
(3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide has a molecular weight of 403.95 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 51592258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).