4-[carbamimidoyl(methyl)amino]butyl acetate

C8H17N3O2 — CID 54284937

IUPAC4-[carbamimidoyl(methyl)amino]butyl acetate
SMILES[H]/N=C(\N)N(C)CCCCOC(C)=O
InChIInChI=1S/C8H17N3O2/c1-7(12)13-6-4-3-5-11(2)8(9)10/h3-6H2,1-2H3,(H3,9,10)
InChIKeyRTLIVWHVCFSXQG-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.15
Rot. Bonds5

About 4-[carbamimidoyl(methyl)amino]butyl acetate

4-[carbamimidoyl(methyl)amino]butyl acetate (PubChem CID 54284937) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-[carbamimidoyl(methyl)amino]butyl acetate.

Molecular Properties

Compound Name4-[carbamimidoyl(methyl)amino]butyl acetate
PubChem CID54284937
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name4-[carbamimidoyl(methyl)amino]butyl acetate
SMILES[H]/N=C(\N)N(C)CCCCOC(C)=O
InChIInChI=1S/C8H17N3O2/c1-7(12)13-6-4-3-5-11(2)8(9)10/h3-6H2,1-2H3,(H3,9,10)
InChIKeyRTLIVWHVCFSXQG-UHFFFAOYSA-N
XLogP0.15
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
methyl 5-[carbamimidoyl(methyl)amino]pentanoate
CID 87620883
(5-amino-5-iminopentyl) acetate
CID 54523282
(4-amino-4-iminobutyl) acetate
CID 118644708
11-acetyloxyundecyl acetate
CID 87784419
ethane;1-methyl-1-(2-oxopropyl)guanidine
CID 143126704
4-[bis(2-hydroxypropyl)amino]butyl acetate
CID 172710153
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-methylguanidine
CID 87620124
undecyl N-methyl-N-pentylcarbamate
CID 54297307
(2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid
CID 54046473
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318

Frequently Asked Questions

What is the IUPAC name of 4-[carbamimidoyl(methyl)amino]butyl acetate?
The IUPAC name of 4-[carbamimidoyl(methyl)amino]butyl acetate (CID 54284937) is 4-[carbamimidoyl(methyl)amino]butyl acetate.
What is the SMILES notation for 4-[carbamimidoyl(methyl)amino]butyl acetate?
The canonical SMILES for 4-[carbamimidoyl(methyl)amino]butyl acetate is [H]/N=C(\N)N(C)CCCCOC(C)=O.
What is the InChIKey of 4-[carbamimidoyl(methyl)amino]butyl acetate?
The InChIKey is RTLIVWHVCFSXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-7(12)13-6-4-3-5-11(2)8(9)10/h3-6H2,1-2H3,(H3,9,10).
What are the key properties of 4-[carbamimidoyl(methyl)amino]butyl acetate?
4-[carbamimidoyl(methyl)amino]butyl acetate has a molecular weight of 187.24 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carbamimidoyl(methyl)amino]butyl acetate is sourced from PubChem (CID 54284937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).