[4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate

C30H34N2O2 — CID 68971364

IUPAC[4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate
SMILESCc1ccc(Cc2c(OC(N)=O)ccc(C3C4CCC3CN(Cc3ccccc3)C4)c2C)cc1
InChIInChI=1S/C30H34N2O2/c1-20-8-10-22(11-9-20)16-27-21(2)26(14-15-28(27)34-30(31)33)29-24-12-13-25(29)19-32(18-24)17-23-6-4-3-5-7-23/h3-11,14-15,24-25,29H,12-13,16-19H2,1-2H3,(H2,31,33)
InChIKeyKYAUBCVZGBMHFH-UHFFFAOYSA-N
MW454.61 g/mol
LogP5.98
Rot. Bonds6

About [4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate

[4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate (PubChem CID 68971364) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is [4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate.

Molecular Properties

Compound Name[4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate
PubChem CID68971364
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name[4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate
SMILESCc1ccc(Cc2c(OC(N)=O)ccc(C3C4CCC3CN(Cc3ccccc3)C4)c2C)cc1
InChIInChI=1S/C30H34N2O2/c1-20-8-10-22(11-9-20)16-27-21(2)26(14-15-28(27)34-30(31)33)29-24-12-13-25(29)19-32(18-24)17-23-6-4-3-5-7-23/h3-11,14-15,24-25,29H,12-13,16-19H2,1-2H3,(H2,31,33)
InChIKeyKYAUBCVZGBMHFH-UHFFFAOYSA-N
XLogP5.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate with MolForge

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Related Compounds

[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(3,4-difluorophenyl)methyl]carbamic acid
CID 68969209
[3-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-2-methylphenyl]-[(4-tert-butylphenyl)methyl]carbamic acid
CID 68969187
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 11532129
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
2-(1-benzylazetidin-3-yl)acetamide
CID 67172961
2,6-dimethyl-4-[(4-methylphenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 135269477
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97453082
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
2-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(2,3-dimethylphenyl)acetamide
CID 172904902
(2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
CID 46213873

Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate?
The IUPAC name of [4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate (CID 68971364) is [4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate.
What is the SMILES notation for [4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate?
The canonical SMILES for [4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate is Cc1ccc(Cc2c(OC(N)=O)ccc(C3C4CCC3CN(Cc3ccccc3)C4)c2C)cc1.
What is the InChIKey of [4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate?
The InChIKey is KYAUBCVZGBMHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-20-8-10-22(11-9-20)16-27-21(2)26(14-15-28(27)34-30(31)33)29-24-12-13-25(29)19-32(18-24)17-23-6-4-3-5-7-23/h3-11,14-15,24-25,29H,12-13,16-19H2,1-2H3,(H2,31,33).
What are the key properties of [4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate?
[4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate has a molecular weight of 454.61 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-3-methyl-2-[(4-methylphenyl)methyl]phenyl] carbamate is sourced from PubChem (CID 68971364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).