methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate

C21H34N2O3 — CID 59053507

IUPACmethyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate
SMILESCOC(=O)CC1(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CCCCC1
InChIInChI=1S/C21H34N2O3/c1-26-18(24)13-20(5-3-2-4-6-20)14-22-19(25)23-21-10-15-7-16(11-21)9-17(8-15)12-21/h15-17H,2-14H2,1H3,(H2,22,23,25)
InChIKeyDGFSZEJALDUYCZ-UHFFFAOYSA-N
MW362.51 g/mol
LogP3.77
Rot. Bonds5

About methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate

methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate (PubChem CID 59053507) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate
PubChem CID59053507
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Namemethyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate
SMILESCOC(=O)CC1(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CCCCC1
InChIInChI=1S/C21H34N2O3/c1-26-18(24)13-20(5-3-2-4-6-20)14-22-19(25)23-21-10-15-7-16(11-21)9-17(8-15)12-21/h15-17H,2-14H2,1H3,(H2,22,23,25)
InChIKeyDGFSZEJALDUYCZ-UHFFFAOYSA-N
XLogP3.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(acetamidomethyl)cyclopentyl]acetate
CID 142068659
1-(1-adamantyl)-3-[2-(dimethylamino)ethyl]urea
CID 3726783
1-(1-adamantyl)-3-(3-amino-2-methylpropyl)urea
CID 62666112
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea
CID 26974857
1-(1-adamantyl)-3-(2-aminopropyl)urea
CID 63731476
2-[1-[[(1-methylcyclopentyl)carbamoylamino]methyl]cyclohexyl]acetic acid
CID 64686653
methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate
CID 10467590
1-(1-adamantyl)-3-[(3-methoxyphenyl)methyl]urea
CID 2982025
1-(1-adamantyl)-3-hexylurea
CID 102308549
propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate
CID 11362548
3-(1-adamantylcarbamoylamino)-N-(1-cyanocyclopentyl)propanamide
CID 86913605

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate (CID 59053507) is methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate is COC(=O)CC1(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CCCCC1.
What is the InChIKey of methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate?
The InChIKey is DGFSZEJALDUYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-26-18(24)13-20(5-3-2-4-6-20)14-22-19(25)23-21-10-15-7-16(11-21)9-17(8-15)12-21/h15-17H,2-14H2,1H3,(H2,22,23,25).
What are the key properties of methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate?
methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate has a molecular weight of 362.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate is sourced from PubChem (CID 59053507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).