tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate

C36H46N2O4 — CID 70033516

IUPACtert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate
SMILESCCC1(N(CC2(c3ccccc3)CCN(C(=O)C3(c4ccc(OC)cc4)CC3)CC2)C(=O)OC(C)(C)C)C=CC=CC1
InChIInChI=1S/C36H46N2O4/c1-6-35(19-11-8-12-20-35)38(32(40)42-33(2,3)4)27-34(28-13-9-7-10-14-28)23-25-37(26-24-34)31(39)36(21-22-36)29-15-17-30(41-5)18-16-29/h7-19H,6,20-27H2,1-5H3
InChIKeyHBFNHEODPIXRMW-UHFFFAOYSA-N
MW570.77 g/mol
LogP7.19
Rot. Bonds8

About tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate

tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate (PubChem CID 70033516) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate
PubChem CID70033516
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Nametert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate
SMILESCCC1(N(CC2(c3ccccc3)CCN(C(=O)C3(c4ccc(OC)cc4)CC3)CC2)C(=O)OC(C)(C)C)C=CC=CC1
InChIInChI=1S/C36H46N2O4/c1-6-35(19-11-8-12-20-35)38(32(40)42-33(2,3)4)27-34(28-13-9-7-10-14-28)23-25-37(26-24-34)31(39)36(21-22-36)29-15-17-30(41-5)18-16-29/h7-19H,6,20-27H2,1-5H3
InChIKeyHBFNHEODPIXRMW-UHFFFAOYSA-N
XLogP7.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[(4-Methoxyphenyl)methyl]piperidin-1-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 44389732
(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-(4-fluorobenzyl)-1-(4-methoxyphenyl)-N-methylcyclopropanecarboxamide
CID 53326275
2-(4-Methoxy-phenyl)-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 401822
1,4-Bis[(4-methoxyphenyl)acetyl]piperazine
CID 1010420
N-[3-(2,6-Dimethyl-piperidin-1-yl)-propyl]-2,2-bis-(4-methoxy-phenyl)-acetamide
CID 10093851
(4-Ethyl-piperazin-1-yl)-[3-(4-methoxy-phenyl)-adamantan-1-yl]-methanone
CID 16311434
2-(4-Methoxy-phenyl)-1-{4-[2-(4-methoxy-phenyl)-ethyl]-piperazin-1-yl}-ethanone
CID 44364145
N-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-2-(4-methoxy-phenyl)-N-methyl-acetamide
CID 44392110
1-[4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-1-yl]-6,6-diphenylhexan-1-one
CID 46880112
Tert-butyl 4-[cyclopropyl-[4-(4-ethoxyphenyl)benzoyl]amino]piperidine-1-carboxylate
CID 89995612
Tert-butyl 4-[cyclopropyl-[4-[4-(trifluoromethoxy)phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 89995614
Tert-butyl 4-[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]piperidine-1-carboxylate
CID 118300922

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate (CID 70033516) is tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate is CCC1(N(CC2(c3ccccc3)CCN(C(=O)C3(c4ccc(OC)cc4)CC3)CC2)C(=O)OC(C)(C)C)C=CC=CC1.
What is the InChIKey of tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate?
The InChIKey is HBFNHEODPIXRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-6-35(19-11-8-12-20-35)38(32(40)42-33(2,3)4)27-34(28-13-9-7-10-14-28)23-25-37(26-24-34)31(39)36(21-22-36)29-15-17-30(41-5)18-16-29/h7-19H,6,20-27H2,1-5H3.
What are the key properties of tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate has a molecular weight of 570.77 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 70033516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).