[4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C35H42N4O5 — CID 18345135

IUPAC[4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc(NOO)cc1)C1CCN(CC2CC(NC(=O)c3ccccc3)CC2c2ccccc2)CC1
InChIInChI=1S/C35H42N4O5/c1-2-19-39(35(41)43-25-26-13-15-30(16-14-26)37-44-42)32-17-20-38(21-18-32)24-29-22-31(23-33(29)27-9-5-3-6-10-27)36-34(40)28-11-7-4-8-12-28/h2-16,29,31-33,37,42H,1,17-25H2,(H,36,40)
InChIKeyCRSGTCOOWDCLSK-UHFFFAOYSA-N
MW598.74 g/mol
LogP6.08
Rot. Bonds12

About [4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

[4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 18345135) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is [4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
PubChem CID18345135
Molecular FormulaC35H42N4O5
Molecular Weight598.74 g/mol
Exact Mass598.32
IUPAC Name[4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc(NOO)cc1)C1CCN(CC2CC(NC(=O)c3ccccc3)CC2c2ccccc2)CC1
InChIInChI=1S/C35H42N4O5/c1-2-19-39(35(41)43-25-26-13-15-30(16-14-26)37-44-42)32-17-20-38(21-18-32)24-29-22-31(23-33(29)27-9-5-3-6-10-27)36-34(40)28-11-7-4-8-12-28/h2-16,29,31-33,37,42H,1,17-25H2,(H,36,40)
InChIKeyCRSGTCOOWDCLSK-UHFFFAOYSA-N
XLogP6.08
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea
CID 18345122
3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 59032736
N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide
CID 59925474
(4-nitrophenyl)methyl N-[1-[[4-[methyl-(2-phenylacetyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372805
(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372797
2-[2-methylpropyl-[3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;dihydrochloride
CID 70157486
benzyl N-ethyl-N-[1-[(2-phenyl-4-phenylmethoxycyclopentyl)methyl]piperidin-4-yl]carbamate;hydrochloride
CID 70156908
2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid
CID 22890989
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 142033194
benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane
CID 142033593
benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid
CID 142021447

Frequently Asked Questions

What is the IUPAC name of [4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of [4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 18345135) is [4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for [4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for [4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc(NOO)cc1)C1CCN(CC2CC(NC(=O)c3ccccc3)CC2c2ccccc2)CC1.
What is the InChIKey of [4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is CRSGTCOOWDCLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O5/c1-2-19-39(35(41)43-25-26-13-15-30(16-14-26)37-44-42)32-17-20-38(21-18-32)24-29-22-31(23-33(29)27-9-5-3-6-10-27)36-34(40)28-11-7-4-8-12-28/h2-16,29,31-33,37,42H,1,17-25H2,(H,36,40).
What are the key properties of [4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
[4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 598.74 g/mol, XLogP of 6.08, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 18345135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).