1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate

C45H56N4O2 — CID 143802110

IUPAC1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate
SMILESCNc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1.Cc1cc2c(cc1C)CCC(CCN1CCCC1)=C2
InChIInChI=1S/C27H31N3O2.C18H25N/c1-28-24-14-12-21(13-15-24)20-30-18-16-25(17-19-30)32-27(31)29-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23;1-14-11-17-6-5-16(13-18(17)12-15(14)2)7-10-19-8-3-4-9-19/h2-15,25-26,28H,16-20H2,1H3,(H,29,31);11-13H,3-10H2,1-2H3
InChIKeyZLNDSYNOWSHXQV-UHFFFAOYSA-N
MW684.97 g/mol
LogP9.33
Rot. Bonds10

About 1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate

1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate (PubChem CID 143802110) has the molecular formula C45H56N4O2 and a molecular weight of 684.97 g/mol. Its IUPAC name is 1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate.

Molecular Properties

Compound Name1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate
PubChem CID143802110
Molecular FormulaC45H56N4O2
Molecular Weight684.97 g/mol
Exact Mass684.44
IUPAC Name1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate
SMILESCNc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1.Cc1cc2c(cc1C)CCC(CCN1CCCC1)=C2
InChIInChI=1S/C27H31N3O2.C18H25N/c1-28-24-14-12-21(13-15-24)20-30-18-16-25(17-19-30)32-27(31)29-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23;1-14-11-17-6-5-16(13-18(17)12-15(14)2)7-10-19-8-3-4-9-19/h2-15,25-26,28H,16-20H2,1H3,(H,29,31);11-13H,3-10H2,1-2H3
InChIKeyZLNDSYNOWSHXQV-UHFFFAOYSA-N
XLogP9.33
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate
CID 139674543
[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl] N-benzhydrylcarbamate
CID 139674501
5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium
CID 20625191
8-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]octyl-[6-[(2-methoxyphenyl)methoxy]hexyl]-dimethylazanium
CID 20625248
methyl 7-(2-pyrrolidin-1-ylethyl)-5,6-dihydronaphthalene-2-carboxylate
CID 22104515
N-benzhydryl-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 45016872
[1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate
CID 139674545
(3S)-N-benzhydryl-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 38102948
N-methyl-4-(piperidin-1-ylmethyl)aniline
CID 18319987
[1-[(2-chlorophenyl)methyl]piperidin-4-yl] N-methylcarbamate
CID 91291495
[1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11853753
(3S)-N-benzhydryl-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 92851206

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate?
The IUPAC name of 1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate (CID 143802110) is 1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate.
What is the SMILES notation for 1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate?
The canonical SMILES for 1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate is CNc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1.Cc1cc2c(cc1C)CCC(CCN1CCCC1)=C2.
What is the InChIKey of 1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate?
The InChIKey is ZLNDSYNOWSHXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2.C18H25N/c1-28-24-14-12-21(13-15-24)20-30-18-16-25(17-19-30)32-27(31)29-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23;1-14-11-17-6-5-16(13-18(17)12-15(14)2)7-10-19-8-3-4-9-19/h2-15,25-26,28H,16-20H2,1H3,(H,29,31);11-13H,3-10H2,1-2H3.
What are the key properties of 1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate?
1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate has a molecular weight of 684.97 g/mol, XLogP of 9.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dimethyl-3,4-dihydronaphthalen-2-yl)ethyl]pyrrolidine;[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate is sourced from PubChem (CID 143802110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).