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

C52H71Cl2IN4O — CID 159395104

IUPACN-[[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
SMILESC1CCOC1.CI.CN(CC1CCCN(CC2(c3ccc(Cl)cc3)CCC2)C1)c1ccccc1.Clc1ccc(C2(CN3CCCC(CNc4ccccc4)C3)CCC2)cc1
InChIInChI=1S/C24H31ClN2.C23H29ClN2.C4H8O.CH3I/c1-26(23-8-3-2-4-9-23)17-20-7-5-16-27(18-20)19-24(14-6-15-24)21-10-12-22(25)13-11-21;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;1-2-4-5-3-1;1-2/h2-4,8-13,20H,5-7,14-19H2,1H3;1-3,7-12,19,25H,4-6,13-18H2;1-4H2;1H3
InChIKeyLMPMMYBRNSZEDV-UHFFFAOYSA-N
MW965.98 g/mol
LogP13.04
Rot. Bonds12

About 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

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 (PubChem CID 159395104) has the molecular formula C52H71Cl2IN4O and a molecular weight of 965.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID159395104
Molecular FormulaC52H71Cl2IN4O
Molecular Weight965.98 g/mol
Exact Mass964.40
IUPAC NameN-[[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
SMILESC1CCOC1.CI.CN(CC1CCCN(CC2(c3ccc(Cl)cc3)CCC2)C1)c1ccccc1.Clc1ccc(C2(CN3CCCC(CNc4ccccc4)C3)CCC2)cc1
InChIInChI=1S/C24H31ClN2.C23H29ClN2.C4H8O.CH3I/c1-26(23-8-3-2-4-9-23)17-20-7-5-16-27(18-20)19-24(14-6-15-24)21-10-12-22(25)13-11-21;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;1-2-4-5-3-1;1-2/h2-4,8-13,20H,5-7,14-19H2,1H3;1-3,7-12,19,25H,4-6,13-18H2;1-4H2;1H3
InChIKeyLMPMMYBRNSZEDV-UHFFFAOYSA-N
XLogP13.04
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.98
LogP ≤ 513.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine
CID 58998520
N-[[1-[3-[1-(4-chlorophenyl)cyclobutyl]-3-oxopropyl]piperidin-3-yl]methyl]-N-phenylmethanesulfonamide
CID 142124684
(3S)-3-(phenoxymethyl)-1-[(1-phenylcyclobutyl)methyl]piperidine
CID 129386848
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine
CID 58737554
tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 161196249
N-[[1-[4-(benzenesulfonyl)-4-methylpentyl]piperidin-3-yl]methyl]-N-methylaniline
CID 11235715
tert-butyl-[2-[1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-4-phenylpiperidin-4-yl]propan-2-yloxy]silane
CID 154124238
[(3R)-1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 51505536
N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N'-phenylpropane-1,3-diamine
CID 62655954
ethane;N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]aniline
CID 142099253
methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride
CID 161345821

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCOC1.CI.CN(CC1CCCN(CC2(c3ccc(Cl)cc3)CCC2)C1)c1ccccc1.Clc1ccc(C2(CN3CCCC(CNc4ccccc4)C3)CCC2)cc1.
What is the InChIKey of 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?
The InChIKey is LMPMMYBRNSZEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2.C23H29ClN2.C4H8O.CH3I/c1-26(23-8-3-2-4-9-23)17-20-7-5-16-27(18-20)19-24(14-6-15-24)21-10-12-22(25)13-11-21;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;1-2-4-5-3-1;1-2/h2-4,8-13,20H,5-7,14-19H2,1H3;1-3,7-12,19,25H,4-6,13-18H2;1-4H2;1H3.
What are the key properties of 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?
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 has a molecular weight of 965.98 g/mol, XLogP of 13.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159395104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).