N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide

C23H26ClN3O4 — CID 11942994

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide
SMILESCC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26ClN3O4/c1-2-16-13-27(23(29)18-5-7-25-21(24)10-18)8-6-17(16)11-22(28)26-12-15-3-4-19-20(9-15)31-14-30-19/h3-5,7,9-10,16-17H,2,6,8,11-14H2,1H3,(H,26,28)/t16-,17-/m0/s1
InChIKeyFUHCZKLEEGQMHF-IRXDYDNUSA-N
MW443.93 g/mol
LogP3.66
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide (PubChem CID 11942994) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide
PubChem CID11942994
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide
SMILESCC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26ClN3O4/c1-2-16-13-27(23(29)18-5-7-25-21(24)10-18)8-6-17(16)11-22(28)26-12-15-3-4-19-20(9-15)31-14-30-19/h3-5,7,9-10,16-17H,2,6,8,11-14H2,1H3,(H,26,28)/t16-,17-/m0/s1
InChIKeyFUHCZKLEEGQMHF-IRXDYDNUSA-N
XLogP3.66
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide (CID 11942994) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide is CC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide?
The InChIKey is FUHCZKLEEGQMHF-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-2-16-13-27(23(29)18-5-7-25-21(24)10-18)8-6-17(16)11-22(28)26-12-15-3-4-19-20(9-15)31-14-30-19/h3-5,7,9-10,16-17H,2,6,8,11-14H2,1H3,(H,26,28)/t16-,17-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide has a molecular weight of 443.93 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide is sourced from PubChem (CID 11942994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).