ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate

C18H34N2O4 — CID 113352339

IUPACethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCCCN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H34N2O4/c1-6-23-16(21)14-8-10-15(11-9-14)19-12-7-13-20(5)17(22)24-18(2,3)4/h14-15,19H,6-13H2,1-5H3
InChIKeyICELJFQIRSRGAB-UHFFFAOYSA-N
MW342.48 g/mol
LogP2.95
Rot. Bonds7

About ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate

ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate (PubChem CID 113352339) has the molecular formula C18H34N2O4 and a molecular weight of 342.48 g/mol. Its IUPAC name is ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate
PubChem CID113352339
Molecular FormulaC18H34N2O4
Molecular Weight342.48 g/mol
Exact Mass342.25
IUPAC Nameethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCCCN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H34N2O4/c1-6-23-16(21)14-8-10-15(11-9-14)19-12-7-13-20(5)17(22)24-18(2,3)4/h14-15,19H,6-13H2,1-5H3
InChIKeyICELJFQIRSRGAB-UHFFFAOYSA-N
XLogP2.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-methyl-N-[3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699070
tert-butyl N-[3-[(1-ethylpiperidin-4-yl)amino]propyl]-N-methylcarbamate
CID 103781266
tert-butyl N-methyl-N-[3-[(3-methylcyclopentyl)amino]propyl]carbamate
CID 103699060
tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate
CID 107242227
tert-butyl N-methyl-N-[3-(spiro[4.5]decan-8-ylamino)propyl]carbamate
CID 107242237
ethyl 4-(2-hydroxyethylamino)cyclohexane-1-carboxylate
CID 66671278
tert-butyl N-methyl-N-[2-[(4-methylcyclohexyl)amino]ethyl]carbamate
CID 103698952
tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate
CID 107242031
ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate
CID 112753907
ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 135076172
tert-butyl N-ethyl-N-[3-[(4-propylcyclohexyl)amino]propyl]carbamate
CID 107242772
tert-butyl N-[3-[(1,2-dimethylpiperidin-4-yl)amino]propyl]-N-methylcarbamate
CID 103781210

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate (CID 113352339) is ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NCCCN(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate?
The InChIKey is ICELJFQIRSRGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O4/c1-6-23-16(21)14-8-10-15(11-9-14)19-12-7-13-20(5)17(22)24-18(2,3)4/h14-15,19H,6-13H2,1-5H3.
What are the key properties of ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate?
ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 113352339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).