[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate

C15H29N3O4 — CID 163594363

IUPAC[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate
SMILES[H]/N=C/CNNC(=O)OCC(CC)(CC)COC(=O)C(C)(C)C
InChIInChI=1S/C15H29N3O4/c1-6-15(7-2,10-21-12(19)14(3,4)5)11-22-13(20)18-17-9-8-16/h8,16-17H,6-7,9-11H2,1-5H3,(H,18,20)/b16-8+
InChIKeyGSDJSTVJAQBFJR-LZYBPNLTSA-N
MW315.41 g/mol
LogP2.26
Rot. Bonds9

About [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate

[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate (PubChem CID 163594363) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate
PubChem CID163594363
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Name[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate
SMILES[H]/N=C/CNNC(=O)OCC(CC)(CC)COC(=O)C(C)(C)C
InChIInChI=1S/C15H29N3O4/c1-6-15(7-2,10-21-12(19)14(3,4)5)11-22-13(20)18-17-9-8-16/h8,16-17H,6-7,9-11H2,1-5H3,(H,18,20)/b16-8+
InChIKeyGSDJSTVJAQBFJR-LZYBPNLTSA-N
XLogP2.26
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-(3-iminopropoxymethylamino)carbamate
CID 45120217
ethyl N-(2,2-dimethylbutylamino)carbamate
CID 89257076
[2-(carbamoylcarbamoyloxymethyl)-2-ethylbutyl] N-carbamoylcarbamate
CID 121223659
2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate
CID 59137176
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate
CID 87967845
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate
CID 59676553
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
2,2-bis(hydroxymethyl)butyl N-methylcarbamate
CID 87800548
(3-ethoxy-2-hydroxy-2-methyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 58354404

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate (CID 163594363) is [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate is [H]/N=C/CNNC(=O)OCC(CC)(CC)COC(=O)C(C)(C)C.
What is the InChIKey of [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate?
The InChIKey is GSDJSTVJAQBFJR-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H29N3O4/c1-6-15(7-2,10-21-12(19)14(3,4)5)11-22-13(20)18-17-9-8-16/h8,16-17H,6-7,9-11H2,1-5H3,(H,18,20)/b16-8+.
What are the key properties of [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate?
[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate has a molecular weight of 315.41 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163594363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).