(4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C33H49N3O4S — CID 54287098

IUPAC(4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(CCC(C)(CN(C)S(=O)OCCCC)c2ccccc2)CC1
InChIInChI=1S/C33H49N3O4S/c1-6-8-25-40-41(38)34(5)27-33(4,30-12-10-9-11-13-30)20-24-35-22-18-31(19-23-35)36(21-7-2)32(37)39-26-29-16-14-28(3)15-17-29/h7,9-17,31H,2,6,8,18-27H2,1,3-5H3
InChIKeyVAXTXAJKHTWWSE-UHFFFAOYSA-N
MW583.84 g/mol
LogP6.26
Rot. Bonds16

About (4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate

(4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 54287098) has the molecular formula C33H49N3O4S and a molecular weight of 583.84 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
PubChem CID54287098
Molecular FormulaC33H49N3O4S
Molecular Weight583.84 g/mol
Exact Mass583.34
IUPAC Name(4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(CCC(C)(CN(C)S(=O)OCCCC)c2ccccc2)CC1
InChIInChI=1S/C33H49N3O4S/c1-6-8-25-40-41(38)34(5)27-33(4,30-12-10-9-11-13-30)20-24-35-22-18-31(19-23-35)36(21-7-2)32(37)39-26-29-16-14-28(3)15-17-29/h7,9-17,31H,2,6,8,18-27H2,1,3-5H3
InChIKeyVAXTXAJKHTWWSE-UHFFFAOYSA-N
XLogP6.26
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.84
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid
CID 54458793
2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid
CID 54519048
(4-iodophenyl)methyl N-[1-(6-iodo-3-methyl-3-phenylhexyl)piperidin-4-yl]-N-prop-2-enylcarbamate
CID 163730201
5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid
CID 22894051
(4-nitrophenyl)methyl N-[1-[(E)-3-methyl-3-phenylhept-5-enyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894027
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894066
(4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 89231015
(4-nitrophenyl)methyl N-[8-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylcarbamate
CID 90323132
benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate
CID 69198204
2-phenylethyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate
CID 142021465
3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 59032736
benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 57029005

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of (4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 54287098) is (4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for (4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for (4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(CCC(C)(CN(C)S(=O)OCCCC)c2ccccc2)CC1.
What is the InChIKey of (4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is VAXTXAJKHTWWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4S/c1-6-8-25-40-41(38)34(5)27-33(4,30-12-10-9-11-13-30)20-24-35-22-18-31(19-23-35)36(21-7-2)32(37)39-26-29-16-14-28(3)15-17-29/h7,9-17,31H,2,6,8,18-27H2,1,3-5H3.
What are the key properties of (4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
(4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 583.84 g/mol, XLogP of 6.26, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 54287098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).