ethyl N-(3-iminopropoxymethylamino)carbamate

C7H15N3O3 — CID 45120217

IUPACethyl N-(3-iminopropoxymethylamino)carbamate
SMILES[H]/N=C/CCOCNNC(=O)OCC
InChIInChI=1S/C7H15N3O3/c1-2-13-7(11)10-9-6-12-5-3-4-8/h4,8-9H,2-3,5-6H2,1H3,(H,10,11)/b8-4+
InChIKeyWRQBDUBNKKGAOA-XBXARRHUSA-N
MW189.22 g/mol
LogP0.25
Rot. Bonds7

About ethyl N-(3-iminopropoxymethylamino)carbamate

ethyl N-(3-iminopropoxymethylamino)carbamate (PubChem CID 45120217) has the molecular formula C7H15N3O3 and a molecular weight of 189.22 g/mol. Its IUPAC name is ethyl N-(3-iminopropoxymethylamino)carbamate.

Molecular Properties

Compound Nameethyl N-(3-iminopropoxymethylamino)carbamate
PubChem CID45120217
Molecular FormulaC7H15N3O3
Molecular Weight189.22 g/mol
Exact Mass189.11
IUPAC Nameethyl N-(3-iminopropoxymethylamino)carbamate
SMILES[H]/N=C/CCOCNNC(=O)OCC
InChIInChI=1S/C7H15N3O3/c1-2-13-7(11)10-9-6-12-5-3-4-8/h4,8-9H,2-3,5-6H2,1H3,(H,10,11)/b8-4+
InChIKeyWRQBDUBNKKGAOA-XBXARRHUSA-N
XLogP0.25
TPSA83.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(propylamino)carbamate
CID 88968739
ethyl N-(2-aminoethylamino)carbamate
CID 134311496
[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate
CID 163594363
3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine
CID 90865749
3-iminopropyl prop-2-enoate
CID 152689753
ethyl N-(2,2-dimethylbutylamino)carbamate
CID 89257076
3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine
CID 90715144
4-iminobutyl prop-2-enoate
CID 57122491
butan-1-imine;prop-2-enamide
CID 175251221
ethyl 2-methanimidoylbutanoate
CID 90815324
ethyl 4-imino-3-oxobutanoate
CID 91505562
ethyl N-(methylcarbamoylamino)carbamate
CID 568737

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-iminopropoxymethylamino)carbamate?
The IUPAC name of ethyl N-(3-iminopropoxymethylamino)carbamate (CID 45120217) is ethyl N-(3-iminopropoxymethylamino)carbamate.
What is the SMILES notation for ethyl N-(3-iminopropoxymethylamino)carbamate?
The canonical SMILES for ethyl N-(3-iminopropoxymethylamino)carbamate is [H]/N=C/CCOCNNC(=O)OCC.
What is the InChIKey of ethyl N-(3-iminopropoxymethylamino)carbamate?
The InChIKey is WRQBDUBNKKGAOA-XBXARRHUSA-N. The full InChI is InChI=1S/C7H15N3O3/c1-2-13-7(11)10-9-6-12-5-3-4-8/h4,8-9H,2-3,5-6H2,1H3,(H,10,11)/b8-4+.
What are the key properties of ethyl N-(3-iminopropoxymethylamino)carbamate?
ethyl N-(3-iminopropoxymethylamino)carbamate has a molecular weight of 189.22 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-iminopropoxymethylamino)carbamate is sourced from PubChem (CID 45120217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).