[3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid

C20H38N2O4 — CID 70537766

IUPAC[3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid
SMILESCCCCOC(=O)C(N)C1(C)CC(N(CCCC)C(=O)O)CC(C)(C)C1
InChIInChI=1S/C20H38N2O4/c1-6-8-10-22(18(24)25)15-12-19(3,4)14-20(5,13-15)16(21)17(23)26-11-9-7-2/h15-16H,6-14,21H2,1-5H3,(H,24,25)
InChIKeyOHEMRYCPIVVWSQ-UHFFFAOYSA-N
MW370.53 g/mol
LogP4.02
Rot. Bonds9

About [3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid

[3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid (PubChem CID 70537766) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is [3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid.

Molecular Properties

Compound Name[3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid
PubChem CID70537766
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Name[3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid
SMILESCCCCOC(=O)C(N)C1(C)CC(N(CCCC)C(=O)O)CC(C)(C)C1
InChIInChI=1S/C20H38N2O4/c1-6-8-10-22(18(24)25)15-12-19(3,4)14-20(5,13-15)16(21)17(23)26-11-9-7-2/h15-16H,6-14,21H2,1-5H3,(H,24,25)
InChIKeyOHEMRYCPIVVWSQ-UHFFFAOYSA-N
XLogP4.02
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid?
The IUPAC name of [3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid (CID 70537766) is [3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid.
What is the SMILES notation for [3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid?
The canonical SMILES for [3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid is CCCCOC(=O)C(N)C1(C)CC(N(CCCC)C(=O)O)CC(C)(C)C1.
What is the InChIKey of [3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid?
The InChIKey is OHEMRYCPIVVWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O4/c1-6-8-10-22(18(24)25)15-12-19(3,4)14-20(5,13-15)16(21)17(23)26-11-9-7-2/h15-16H,6-14,21H2,1-5H3,(H,24,25).
What are the key properties of [3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid?
[3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid has a molecular weight of 370.53 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-amino-2-butoxy-2-oxoethyl)-3,5,5-trimethylcyclohexyl]-butylcarbamic acid is sourced from PubChem (CID 70537766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).