benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate

C27H42N2O4 — CID 69198204

IUPACbenzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)C1CCC(OCCCCCCN2CCOCC2)CC1
InChIInChI=1S/C27H42N2O4/c1-2-16-29(27(30)33-23-24-10-6-5-7-11-24)25-12-14-26(15-13-25)32-20-9-4-3-8-17-28-18-21-31-22-19-28/h2,5-7,10-11,25-26H,1,3-4,8-9,12-23H2
InChIKeyYEWJSSJLQOROJZ-UHFFFAOYSA-N
MW458.64 g/mol
LogP5.03
Rot. Bonds13

About benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate

benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate (PubChem CID 69198204) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate
PubChem CID69198204
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Namebenzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccccc1)C1CCC(OCCCCCCN2CCOCC2)CC1
InChIInChI=1S/C27H42N2O4/c1-2-16-29(27(30)33-23-24-10-6-5-7-11-24)25-12-14-26(15-13-25)32-20-9-4-3-8-17-28-18-21-31-22-19-28/h2,5-7,10-11,25-26H,1,3-4,8-9,12-23H2
InChIKeyYEWJSSJLQOROJZ-UHFFFAOYSA-N
XLogP5.03
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.03
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

benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid
CID 22567909
2-phenylethyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate
CID 142021465
benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid
CID 142021447
4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid
CID 174208820
benzyl N-[4-[6-[2-hydroxyethyl(methyl)amino]hexoxy]cyclohexyl]-N-methylcarbamate
CID 69198867
(4-iodophenyl)methyl N-[1-(6-iodo-3-methyl-3-phenylhexyl)piperidin-4-yl]-N-prop-2-enylcarbamate
CID 163730201
benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 57029005
4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate
CID 58495785
benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate
CID 69196066
5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid
CID 22894051
2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid
CID 54519048
(2R)-5-morpholin-4-yl-2-(2-oxo-2-phenylmethoxyethyl)pentanoic acid
CID 147392952

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate?
The IUPAC name of benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate (CID 69198204) is benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate?
The canonical SMILES for benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccccc1)C1CCC(OCCCCCCN2CCOCC2)CC1.
What is the InChIKey of benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate?
The InChIKey is YEWJSSJLQOROJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-2-16-29(27(30)33-23-24-10-6-5-7-11-24)25-12-14-26(15-13-25)32-20-9-4-3-8-17-28-18-21-31-22-19-28/h2,5-7,10-11,25-26H,1,3-4,8-9,12-23H2.
What are the key properties of benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate?
benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate has a molecular weight of 458.64 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 69198204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).