benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

C28H39N3O5 — CID 77309575

IUPACbenzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OCc2ccccc2)C2CCN(C(=O)C(N)C(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C28H39N3O5/c1-28(2,3)25(29)26(32)30-15-13-22(14-16-30)31(27(33)36-19-20-9-7-6-8-10-20)18-21-11-12-23(34-4)17-24(21)35-5/h6-12,17,22,25H,13-16,18-19,29H2,1-5H3
InChIKeyLZGWBCCMVSARIN-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.21
Rot. Bonds8

About benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 77309575) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID77309575
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Namebenzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OCc2ccccc2)C2CCN(C(=O)C(N)C(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C28H39N3O5/c1-28(2,3)25(29)26(32)30-15-13-22(14-16-30)31(27(33)36-19-20-9-7-6-8-10-20)18-21-11-12-23(34-4)17-24(21)35-5/h6-12,17,22,25H,13-16,18-19,29H2,1-5H3
InChIKeyLZGWBCCMVSARIN-UHFFFAOYSA-N
XLogP4.21
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(4-cyanophenyl)methyl]carbamate
CID 67536167
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119769107
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 55425172
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119765846
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119900202
2,2,2-trichloroethyl N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-N-[(5-methoxy-4-oxopyran-2-yl)methyl]carbamate;hydrochloride
CID 86643165
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566840
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
benzyl N-[1-(2-amino-3-methylbutanoyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 77144103
benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 155090457

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (CID 77309575) is benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CN(C(=O)OCc2ccccc2)C2CCN(C(=O)C(N)C(C)(C)C)CC2)c(OC)c1.
What is the InChIKey of benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is LZGWBCCMVSARIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-28(2,3)25(29)26(32)30-15-13-22(14-16-30)31(27(33)36-19-20-9-7-6-8-10-20)18-21-11-12-23(34-4)17-24(21)35-5/h6-12,17,22,25H,13-16,18-19,29H2,1-5H3.
What are the key properties of benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 77309575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).