benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate

C30H35N3O4 — CID 129310455

IUPACbenzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCc1ccccc1CCN1CCCC(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C30H35N3O4/c1-24-11-8-9-16-27(24)18-20-32-19-10-17-28(21-32)33(30(35)37-23-26-14-6-3-7-15-26)31-29(34)36-22-25-12-4-2-5-13-25/h2-9,11-16,28H,10,17-23H2,1H3,(H,31,34)
InChIKeyAAWURIKNOIGZSB-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.48
Rot. Bonds8

About benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 129310455) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID129310455
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Namebenzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCc1ccccc1CCN1CCCC(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C30H35N3O4/c1-24-11-8-9-16-27(24)18-20-32-19-10-17-28(21-32)33(30(35)37-23-26-14-6-3-7-15-26)31-29(34)36-22-25-12-4-2-5-13-25/h2-9,11-16,28H,10,17-23H2,1H3,(H,31,34)
InChIKeyAAWURIKNOIGZSB-UHFFFAOYSA-N
XLogP5.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 129310465
benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 129310649
2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidin-1-yl]acetic acid
CID 66566879
benzyl N-[1-(2-aminoethyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566566
N-methyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-4-phenylbutanamide
CID 45178746
2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66566908
ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate
CID 25396315
benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
CID 66566535
benzyl N-cyclopropyl-N-[1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566520
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566464
benzyl N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]carbamate
CID 96553888
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 129310455) is benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate is Cc1ccccc1CCN1CCCC(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is AAWURIKNOIGZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-24-11-8-9-16-27(24)18-20-32-19-10-17-28(21-32)33(30(35)37-23-26-14-6-3-7-15-26)31-29(34)36-22-25-12-4-2-5-13-25/h2-9,11-16,28H,10,17-23H2,1H3,(H,31,34).
What are the key properties of benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 501.63 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 129310455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).