ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate

C27H42N2O5 — CID 159485794

IUPACethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
SMILESCCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCCCC(=O)NCc2ccccc2)C1
InChIInChI=1S/C27H42N2O5/c1-5-33-24(31)15-22-16-26(2,3)19-27(4,17-22)20-29-25(32)34-14-10-9-13-23(30)28-18-21-11-7-6-8-12-21/h6-8,11-12,22H,5,9-10,13-20H2,1-4H3,(H,28,30)(H,29,32)
InChIKeyFFDQRKSHLKVAIB-UHFFFAOYSA-N
MW474.64 g/mol
LogP4.99
Rot. Bonds12

About ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate

ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate (PubChem CID 159485794) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
PubChem CID159485794
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Nameethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
SMILESCCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCCCC(=O)NCc2ccccc2)C1
InChIInChI=1S/C27H42N2O5/c1-5-33-24(31)15-22-16-26(2,3)19-27(4,17-22)20-29-25(32)34-14-10-9-13-23(30)28-18-21-11-7-6-8-12-21/h6-8,11-12,22H,5,9-10,13-20H2,1-4H3,(H,28,30)(H,29,32)
InChIKeyFFDQRKSHLKVAIB-UHFFFAOYSA-N
XLogP4.99
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate with MolForge

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Related Compounds

2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate
CID 158950894
3-[2-[3,3,5-trimethyl-5-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl 3-phenylpropanoate
CID 157145807
3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
CID 158775036
(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 162050760
2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 149287117
3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
CID 162234835
4-phenylbutyl N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 123451192
4-[2-[3,3,5-trimethyl-5-[[4-(2-methylprop-2-enoyloxy)butoxycarbonylamino]methyl]cyclohexyl]acetyl]oxybutyl 2-methylprop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl 2-methylprop-2-enoate;4-[2-[3,3,5-trimethyl-5-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutyl prop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl prop-2-enoate
CID 160658782
2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate
CID 158312663
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate
CID 163887986
benzene;ethyl N-benzylcarbamate
CID 67715166

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate (CID 159485794) is ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate is CCOC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCCCC(=O)NCc2ccccc2)C1.
What is the InChIKey of ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
The InChIKey is FFDQRKSHLKVAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-5-33-24(31)15-22-16-26(2,3)19-27(4,17-22)20-29-25(32)34-14-10-9-13-23(30)28-18-21-11-7-6-8-12-21/h6-8,11-12,22H,5,9-10,13-20H2,1-4H3,(H,28,30)(H,29,32).
What are the key properties of ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate has a molecular weight of 474.64 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[[5-(benzylamino)-5-oxopentoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate is sourced from PubChem (CID 159485794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).