methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate

C16H32N2O3 — CID 79628021

IUPACmethyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate
SMILESCCC(CC)N(CCOC)C1CCCC(N)(C(=O)OC)C1
InChIInChI=1S/C16H32N2O3/c1-5-13(6-2)18(10-11-20-3)14-8-7-9-16(17,12-14)15(19)21-4/h13-14H,5-12,17H2,1-4H3
InChIKeyPLOOPVLWYIHIRC-UHFFFAOYSA-N
MW300.44 g/mol
LogP1.94
Rot. Bonds8

About methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate

methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate (PubChem CID 79628021) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate
PubChem CID79628021
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Namemethyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate
SMILESCCC(CC)N(CCOC)C1CCCC(N)(C(=O)OC)C1
InChIInChI=1S/C16H32N2O3/c1-5-13(6-2)18(10-11-20-3)14-8-7-9-16(17,12-14)15(19)21-4/h13-14H,5-12,17H2,1-4H3
InChIKeyPLOOPVLWYIHIRC-UHFFFAOYSA-N
XLogP1.94
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxamide
CID 79641424
3-[2-methoxyethyl(pentan-3-yl)amino]-1-(methylamino)cyclohexane-1-carboxamide
CID 79628023
methyl 3-[butan-2-yl(2-methoxyethyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 79627687
methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate
CID 79636650
methyl 3-[2-methoxyethyl(propan-2-yl)amino]-1-(methylamino)cyclohexane-1-carboxylate
CID 82961022
methyl 1-amino-3-[2-methoxyethyl(2-methylpropyl)amino]cyclopentane-1-carboxylate
CID 79655290
methyl 1-amino-3-[methyl(2-methylpropyl)amino]cyclohexane-1-carboxylate
CID 79636591
1-amino-3-[ethyl(2-methoxyethyl)amino]cyclohexane-1-carboxylic acid
CID 79641683
methyl 1-amino-3-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636382
methyl 1-amino-3-[(1-ethylpiperidin-4-yl)-methylamino]cyclohexane-1-carboxylate
CID 79627504
1-amino-3-[2-methoxyethyl(2-methylpropyl)amino]cyclohexane-1-carboxylic acid
CID 79641945
1-N-(2-methoxyethyl)-2-N,3,3-trimethyl-1-N-pentan-3-ylcyclohexane-1,2-diamine
CID 79829504

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate (CID 79628021) is methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate is CCC(CC)N(CCOC)C1CCCC(N)(C(=O)OC)C1.
What is the InChIKey of methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is PLOOPVLWYIHIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-5-13(6-2)18(10-11-20-3)14-8-7-9-16(17,12-14)15(19)21-4/h13-14H,5-12,17H2,1-4H3.
What are the key properties of methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate?
methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 300.44 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-[2-methoxyethyl(pentan-3-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 79628021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).