tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate

C25H36N2O2 — CID 142145885

IUPACtert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC1=CCCC=C1)CC1(c2ccccc2)CCNCC1
InChIInChI=1S/C25H36N2O2/c1-24(2,3)29-23(28)27(19-14-21-10-6-4-7-11-21)20-25(15-17-26-18-16-25)22-12-8-5-9-13-22/h5-6,8-13,26H,4,7,14-20H2,1-3H3
InChIKeyREYZWXWSLOGGCZ-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.21
Rot. Bonds6

About tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate

tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate (PubChem CID 142145885) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate
PubChem CID142145885
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Nametert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC1=CCCC=C1)CC1(c2ccccc2)CCNCC1
InChIInChI=1S/C25H36N2O2/c1-24(2,3)29-23(28)27(19-14-21-10-6-4-7-11-21)20-25(15-17-26-18-16-25)22-12-8-5-9-13-22/h5-6,8-13,26H,4,7,14-20H2,1-3H3
InChIKeyREYZWXWSLOGGCZ-UHFFFAOYSA-N
XLogP5.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylcarbamate
CID 10775467
tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate
CID 20607379
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
CID 139535435
N-ethyl-N-[(4-phenylpiperidin-4-yl)methyl]ethanamine
CID 63154834
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
N-methyl-N-[(4-phenylpiperidin-4-yl)methyl]ethanamine
CID 63155191
tert-butyl N-benzyl-N-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]carbamate
CID 163885984
N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-methylacetamide
CID 142459410
tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate
CID 159612992
N,N-diethyl-4-phenylpiperidine-4-carboxamide
CID 22361711
tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate
CID 54983204
12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate
CID 167315434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate (CID 142145885) is tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate is CC(C)(C)OC(=O)N(CCC1=CCCC=C1)CC1(c2ccccc2)CCNCC1.
What is the InChIKey of tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate?
The InChIKey is REYZWXWSLOGGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-24(2,3)29-23(28)27(19-14-21-10-6-4-7-11-21)20-25(15-17-26-18-16-25)22-12-8-5-9-13-22/h5-6,8-13,26H,4,7,14-20H2,1-3H3.
What are the key properties of tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate?
tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate has a molecular weight of 396.58 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate is sourced from PubChem (CID 142145885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).