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

C35H37N3O5 — CID 129310465

IUPACbenzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)C1CCCN(CCc2ccccc2Oc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C35H37N3O5/c39-34(41-26-28-13-4-1-5-14-28)36-38(35(40)42-27-29-15-6-2-7-16-29)31-18-12-23-37(25-31)24-22-30-17-10-11-21-33(30)43-32-19-8-3-9-20-32/h1-11,13-17,19-21,31H,12,18,22-27H2,(H,36,39)
InChIKeyIMINZFCMNHPYNI-UHFFFAOYSA-N
MW579.70 g/mol
LogP6.97
Rot. Bonds10

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

benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 129310465) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID129310465
Molecular FormulaC35H37N3O5
Molecular Weight579.70 g/mol
Exact Mass579.27
IUPAC Namebenzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)C1CCCN(CCc2ccccc2Oc2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C35H37N3O5/c39-34(41-26-28-13-4-1-5-14-28)36-38(35(40)42-27-29-15-6-2-7-16-29)31-18-12-23-37(25-31)24-22-30-17-10-11-21-33(30)43-32-19-8-3-9-20-32/h1-11,13-17,19-21,31H,12,18,22-27H2,(H,36,39)
InChIKeyIMINZFCMNHPYNI-UHFFFAOYSA-N
XLogP6.97
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 129310455
benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 129310649
benzyl N-[1-(2-aminoethyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566566
benzyl N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]carbamate
CID 96553888
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566464
benzyl N-cyclopropyl-N-[1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566520
2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidin-1-yl]acetic acid
CID 66566879
benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
CID 66566535
2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66566908
1-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
CID 26391346
benzyl N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11425456
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 129310465) is benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate is O=C(NN(C(=O)OCc1ccccc1)C1CCCN(CCc2ccccc2Oc2ccccc2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is IMINZFCMNHPYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5/c39-34(41-26-28-13-4-1-5-14-28)36-38(35(40)42-27-29-15-6-2-7-16-29)31-18-12-23-37(25-31)24-22-30-17-10-11-21-33(30)43-32-19-8-3-9-20-32/h1-11,13-17,19-21,31H,12,18,22-27H2,(H,36,39).
What are the key properties of benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 579.70 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 129310465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).