methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C21H39N3O5 — CID 69151123

IUPACmethyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCCCCCNC(=O)NC1CCC(C(NC(=O)OC(C)(C)C)C(=O)OC)CC1
InChIInChI=1S/C21H39N3O5/c1-6-7-8-9-14-22-19(26)23-16-12-10-15(11-13-16)17(18(25)28-5)24-20(27)29-21(2,3)4/h15-17H,6-14H2,1-5H3,(H,24,27)(H2,22,23,26)
InChIKeyXVJMTRKNZAJKFP-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.49
Rot. Bonds9

About methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 69151123) has the molecular formula C21H39N3O5 and a molecular weight of 413.56 g/mol. Its IUPAC name is methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID69151123
Molecular FormulaC21H39N3O5
Molecular Weight413.56 g/mol
Exact Mass413.29
IUPAC Namemethyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCCCCCNC(=O)NC1CCC(C(NC(=O)OC(C)(C)C)C(=O)OC)CC1
InChIInChI=1S/C21H39N3O5/c1-6-7-8-9-14-22-19(26)23-16-12-10-15(11-13-16)17(18(25)28-5)24-20(27)29-21(2,3)4/h15-17H,6-14H2,1-5H3,(H,24,27)(H2,22,23,26)
InChIKeyXVJMTRKNZAJKFP-UHFFFAOYSA-N
XLogP3.49
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

tert-butyl N-[4-(heptylamino)cyclohexyl]carbamate
CID 103947988
tert-butyl N-[4-(hexylamino)cyclohexyl]carbamate
CID 79113104
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
tert-butyl N-[1-cyclopropyl-2-(hexylamino)ethyl]carbamate
CID 107243932
tert-butyl N-[3-(pentylamino)cyclopentyl]carbamate
CID 79462575
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-4-ylacetate
CID 86309585
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate
CID 58911914
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[4-(1,3-dihydroxypropan-2-yl)cyclohexyl]carbamate
CID 176824150
tert-butyl N-[3-(heptan-2-ylamino)cyclopentyl]carbamate
CID 79462216

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 69151123) is methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCCCCCNC(=O)NC1CCC(C(NC(=O)OC(C)(C)C)C(=O)OC)CC1.
What is the InChIKey of methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is XVJMTRKNZAJKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O5/c1-6-7-8-9-14-22-19(26)23-16-12-10-15(11-13-16)17(18(25)28-5)24-20(27)29-21(2,3)4/h15-17H,6-14H2,1-5H3,(H,24,27)(H2,22,23,26).
What are the key properties of methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 413.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 69151123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).