tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate

C35H44N2O3 — CID 58276376

IUPACtert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESCC1(C)CCC(N(Cc2ccc(-c3cccc(C(=O)NCCc4ccccc4)c3)cc2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H44N2O3/c1-34(2,3)40-33(39)37(31-18-21-35(4,5)22-19-31)25-27-14-16-28(17-15-27)29-12-9-13-30(24-29)32(38)36-23-20-26-10-7-6-8-11-26/h6-17,24,31H,18-23,25H2,1-5H3,(H,36,38)
InChIKeyFABQXWZNMGAJRF-UHFFFAOYSA-N
MW540.75 g/mol
LogP8.03
Rot. Bonds8

About tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate

tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate (PubChem CID 58276376) has the molecular formula C35H44N2O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
PubChem CID58276376
Molecular FormulaC35H44N2O3
Molecular Weight540.75 g/mol
Exact Mass540.34
IUPAC Nametert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESCC1(C)CCC(N(Cc2ccc(-c3cccc(C(=O)NCCc4ccccc4)c3)cc2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H44N2O3/c1-34(2,3)40-33(39)37(31-18-21-35(4,5)22-19-31)25-27-14-16-28(17-15-27)29-12-9-13-30(24-29)32(38)36-23-20-26-10-7-6-8-11-26/h6-17,24,31H,18-23,25H2,1-5H3,(H,36,38)
InChIKeyFABQXWZNMGAJRF-UHFFFAOYSA-N
XLogP8.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

N,N'-dicyclohexyl-2,6-naphthalenedicarboxamide
CID 21987656
N-(1-benzylpiperidin-4-yl)-4-tert-butylbenzamide
CID 2729530
[(2R,4S)-2-benzyl-4-(2-phenylethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 9954221
N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-phenylbenzamide;hydrochloride
CID 45482423
N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-4-phenylbenzamide;hydrochloride
CID 45482447
N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-4-naphthalen-2-ylbenzamide;hydrochloride
CID 45482455
N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide
CID 19592159
4-Tert-butyl-N-(1-phenylethyl)benzamide
CID 4309159
Substituted Benzamide Derivative, 47
CID 44235895
1,1-Dimethyl-4-phenyl-2-phenylcarboxamidopentanoic anhydride
CID 9895523
N-[N''-Propyl-N''-[4-(2-phenylethynyl)cyclohex-3-en-1-yl]-4-aminobutyl]-4-biphenylcarboxamide
CID 25139180
N-[(N''-(4-Cyclohexyl)-N''-propyl)aminobutyl]-4-biphenylcarboxamide
CID 25139481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate (CID 58276376) is tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate is CC1(C)CCC(N(Cc2ccc(-c3cccc(C(=O)NCCc4ccccc4)c3)cc2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The InChIKey is FABQXWZNMGAJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O3/c1-34(2,3)40-33(39)37(31-18-21-35(4,5)22-19-31)25-27-14-16-28(17-15-27)29-12-9-13-30(24-29)32(38)36-23-20-26-10-7-6-8-11-26/h6-17,24,31H,18-23,25H2,1-5H3,(H,36,38).
What are the key properties of tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate has a molecular weight of 540.75 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58276376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).