2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate

C8H19N5O3 — CID 104888085

IUPAC2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate
SMILESCOCCC/N=C(\NN)NCCOC(N)=O
InChIInChI=1S/C8H19N5O3/c1-15-5-2-3-11-8(13-10)12-4-6-16-7(9)14/h2-6,10H2,1H3,(H2,9,14)(H2,11,12,13)
InChIKeyNBCGTEZKYGCYHN-UHFFFAOYSA-N
MW233.27 g/mol
LogP-1.47
Rot. Bonds7

About 2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate

2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate (PubChem CID 104888085) has the molecular formula C8H19N5O3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate
PubChem CID104888085
Molecular FormulaC8H19N5O3
Molecular Weight233.27 g/mol
Exact Mass233.15
IUPAC Name2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate
SMILESCOCCC/N=C(\NN)NCCOC(N)=O
InChIInChI=1S/C8H19N5O3/c1-15-5-2-3-11-8(13-10)12-4-6-16-7(9)14/h2-6,10H2,1H3,(H2,9,14)(H2,11,12,13)
InChIKeyNBCGTEZKYGCYHN-UHFFFAOYSA-N
XLogP-1.47
TPSA123.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[N-amino-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide
CID 104883842
1-amino-3-(2-methoxyethyl)-2-(4-methylpentyl)guanidine
CID 104885989
1-amino-2-(3-methoxypropyl)-3-(2-phenoxyethyl)guanidine
CID 116513779
1-amino-3-(2-methoxyethyl)-2-(4-methylsulfanylbutyl)guanidine
CID 104888522
1-amino-3-(2-cyclobutylethyl)-2-(3-methoxypropyl)guanidine
CID 104888654
1-amino-2-(2-methoxypropyl)-3-(3-methoxypropyl)guanidine
CID 102702156
1-amino-2-(3-cyclopentylpropyl)-3-(2-methoxyethyl)guanidine
CID 106013168
1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine
CID 116513509
1-amino-3-[2-(2-methoxyphenyl)ethyl]-2-(3-methoxypropyl)guanidine
CID 106262762
1,2,3-tris(5-methoxypentyl)guanidine
CID 102441761
3-[[hydrazinyl-(3-methoxypropylamino)methylidene]amino]-N,2,2-trimethylpropanamide
CID 106280948
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627

Frequently Asked Questions

What is the IUPAC name of 2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate?
The IUPAC name of 2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate (CID 104888085) is 2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate is COCCC/N=C(\NN)NCCOC(N)=O.
What is the InChIKey of 2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate?
The InChIKey is NBCGTEZKYGCYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N5O3/c1-15-5-2-3-11-8(13-10)12-4-6-16-7(9)14/h2-6,10H2,1H3,(H2,9,14)(H2,11,12,13).
What are the key properties of 2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate?
2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate has a molecular weight of 233.27 g/mol, XLogP of -1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-amino-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl carbamate is sourced from PubChem (CID 104888085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).