ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate

C9H19N3O3 — CID 174838387

IUPACethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate
SMILESCCOC(=O)NCCCN(C)C(=O)CN
InChIInChI=1S/C9H19N3O3/c1-3-15-9(14)11-5-4-6-12(2)8(13)7-10/h3-7,10H2,1-2H3,(H,11,14)
InChIKeyVDLJESTXCQPKBA-UHFFFAOYSA-N
MW217.27 g/mol
LogP-0.46
Rot. Bonds6

About ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate

ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate (PubChem CID 174838387) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate
PubChem CID174838387
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Nameethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate
SMILESCCOC(=O)NCCCN(C)C(=O)CN
InChIInChI=1S/C9H19N3O3/c1-3-15-9(14)11-5-4-6-12(2)8(13)7-10/h3-7,10H2,1-2H3,(H,11,14)
InChIKeyVDLJESTXCQPKBA-UHFFFAOYSA-N
XLogP-0.46
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.46
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 ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate?
The IUPAC name of ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate (CID 174838387) is ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate.
What is the SMILES notation for ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate?
The canonical SMILES for ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate is CCOC(=O)NCCCN(C)C(=O)CN.
What is the InChIKey of ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate?
The InChIKey is VDLJESTXCQPKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-3-15-9(14)11-5-4-6-12(2)8(13)7-10/h3-7,10H2,1-2H3,(H,11,14).
What are the key properties of ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate?
ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate has a molecular weight of 217.27 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate is sourced from PubChem (CID 174838387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).