4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide

C26H33ClN3O2+ — CID 163606401

IUPAC4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide
SMILESO=C(Nc1ccc(OCC2CCN3CCCC23)cc1)[NH+]1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H32ClN3O2/c27-22-5-3-19(4-6-22)20-11-16-30(17-12-20)26(31)28-23-7-9-24(10-8-23)32-18-21-13-15-29-14-1-2-25(21)29/h3-10,20-21,25H,1-2,11-18H2,(H,28,31)/p+1
InChIKeyHCEFVCNQSRTUTH-UHFFFAOYSA-O
MW455.02 g/mol
LogP4.20
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide

4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide (PubChem CID 163606401) has the molecular formula C26H33ClN3O2+ and a molecular weight of 455.02 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide
PubChem CID163606401
Molecular FormulaC26H33ClN3O2+
Molecular Weight455.02 g/mol
Exact Mass454.23
IUPAC Name4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide
SMILESO=C(Nc1ccc(OCC2CCN3CCCC23)cc1)[NH+]1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H32ClN3O2/c27-22-5-3-19(4-6-22)20-11-16-30(17-12-20)26(31)28-23-7-9-24(10-8-23)32-18-21-13-15-29-14-1-2-25(21)29/h3-10,20-21,25H,1-2,11-18H2,(H,28,31)/p+1
InChIKeyHCEFVCNQSRTUTH-UHFFFAOYSA-O
XLogP4.20
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.02
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide with MolForge

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Related Compounds

N-[4-(azocan-4-ylmethoxy)phenyl]-4-(4-chlorophenyl)piperidine-1-carboxamide
CID 143182239
N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 76607531
N-[4-[[(1R)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-4-(cyclohexylmethyl)piperazine-1-carboxamide
CID 143182217
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate
CID 11874209
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate
CID 10906753
N-(4-chlorophenyl)-2-[4-(4-ethoxyphenyl)cyclohexyl]acetamide
CID 121325219
2-(4-cyclohexylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide
CID 7441969
2-(4-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 822273
2-[(4-chlorophenoxy)methyl]-1-(4-cyclohexylphenyl)piperazine
CID 67087042
[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate
CID 1260867
2-(4-cyclohexylphenoxy)-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]acetamide
CID 7106089
2-[(4-chlorophenoxy)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 24877661

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide (CID 163606401) is 4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide is O=C(Nc1ccc(OCC2CCN3CCCC23)cc1)[NH+]1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide?
The InChIKey is HCEFVCNQSRTUTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32ClN3O2/c27-22-5-3-19(4-6-22)20-11-16-30(17-12-20)26(31)28-23-7-9-24(10-8-23)32-18-21-13-15-29-14-1-2-25(21)29/h3-10,20-21,25H,1-2,11-18H2,(H,28,31)/p+1.
What are the key properties of 4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide?
4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide has a molecular weight of 455.02 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethoxy)phenyl]piperidin-1-ium-1-carboxamide is sourced from PubChem (CID 163606401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).