(3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane

C47H59AlCl2N4O2 — CID 158360170

IUPAC(3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane
SMILESC[AlH2].Clc1ccc(C2(CN3CCC[C@@H](CNc4ccccc4)C3)CCC2)cc1.O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)C1
InChIInChI=1S/C23H25ClN2O2.C23H29ClN2.CH3.Al.2H/c24-19-11-9-18(10-12-19)23(13-5-14-23)22(28)26-15-4-6-17(16-26)21(27)25-20-7-2-1-3-8-20;24-21-11-9-20(10-12-21)23(13-5-14-23)18-26-15-4-6-19(17-26)16-25-22-7-2-1-3-8-22;;;;/h1-3,7-12,17H,4-6,13-16H2,(H,25,27);1-3,7-12,19,25H,4-6,13-18H2;1H3;;;/t17-;19-;;;;/m10..../s1
InChIKeyXVZHBMBVWHUKIE-VNNHMWHFSA-N
MW809.90 g/mol
LogP9.89
Rot. Bonds10

About (3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane

(3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane (PubChem CID 158360170) has the molecular formula C47H59AlCl2N4O2 and a molecular weight of 809.90 g/mol. Its IUPAC name is (3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane.

Molecular Properties

Compound Name(3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane
PubChem CID158360170
Molecular FormulaC47H59AlCl2N4O2
Molecular Weight809.90 g/mol
Exact Mass808.38
IUPAC Name(3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane
SMILESC[AlH2].Clc1ccc(C2(CN3CCC[C@@H](CNc4ccccc4)C3)CCC2)cc1.O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)C1
InChIInChI=1S/C23H25ClN2O2.C23H29ClN2.CH3.Al.2H/c24-19-11-9-18(10-12-19)23(13-5-14-23)22(28)26-15-4-6-17(16-26)21(27)25-20-7-2-1-3-8-20;24-21-11-9-20(10-12-21)23(13-5-14-23)18-26-15-4-6-19(17-26)16-25-22-7-2-1-3-8-22;;;;/h1-3,7-12,17H,4-6,13-16H2,(H,25,27);1-3,7-12,19,25H,4-6,13-18H2;1H3;;;/t17-;19-;;;;/m10..../s1
InChIKeyXVZHBMBVWHUKIE-VNNHMWHFSA-N
XLogP9.89
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.90
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane with MolForge

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Related Compounds

1-[1-(4-methylphenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide
CID 142125162
tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 161196249
N-[[1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;N-[[1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]-N-methylaniline;iodomethane;oxolane
CID 159395104
(3R)-3-N-(4-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9073266
[1-(4-chlorophenyl)cyclopentyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396144
[1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone
CID 11477295
1-N-phenyl-3-N-[(1-phenylcyclobutyl)methyl]piperidine-1,3-dicarboxamide
CID 24614563
[1-(4-chlorophenyl)cyclobutyl]-(3-methylpiperidin-1-yl)methanone
CID 59277648
(3S)-1-(adamantane-1-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 27745511
(1-phenylcyclopropyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929478
[(3R)-1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 51505536
[1-(4-chlorophenyl)cyclobutyl]-(3-hydroxypiperidin-1-yl)methanone;ethane
CID 142125179

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane?
The IUPAC name of (3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane (CID 158360170) is (3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane.
What is the SMILES notation for (3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane?
The canonical SMILES for (3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane is C[AlH2].Clc1ccc(C2(CN3CCC[C@@H](CNc4ccccc4)C3)CCC2)cc1.O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)C1.
What is the InChIKey of (3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane?
The InChIKey is XVZHBMBVWHUKIE-VNNHMWHFSA-N. The full InChI is InChI=1S/C23H25ClN2O2.C23H29ClN2.CH3.Al.2H/c24-19-11-9-18(10-12-19)23(13-5-14-23)22(28)26-15-4-6-17(16-26)21(27)25-20-7-2-1-3-8-20;24-21-11-9-20(10-12-21)23(13-5-14-23)18-26-15-4-6-19(17-26)16-25-22-7-2-1-3-8-22;;;;/h1-3,7-12,17H,4-6,13-16H2,(H,25,27);1-3,7-12,19,25H,4-6,13-18H2;1H3;;;/t17-;19-;;;;/m10..../s1.
What are the key properties of (3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane?
(3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane has a molecular weight of 809.90 g/mol, XLogP of 9.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-phenylpiperidine-3-carboxamide;N-[[(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;methylalumane is sourced from PubChem (CID 158360170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).