3-(diaminomethylideneamino)propyl methyl carbonate

C6H13N3O3 — CID 121342471

IUPAC3-(diaminomethylideneamino)propyl methyl carbonate
SMILESCOC(=O)OCCCN=C(N)N
InChIInChI=1S/C6H13N3O3/c1-11-6(10)12-4-2-3-9-5(7)8/h2-4H2,1H3,(H4,7,8,9)
InChIKeyVMUOPECRMFFKPT-UHFFFAOYSA-N
MW175.19 g/mol
LogP-0.57
Rot. Bonds4

About 3-(diaminomethylideneamino)propyl methyl carbonate

3-(diaminomethylideneamino)propyl methyl carbonate (PubChem CID 121342471) has the molecular formula C6H13N3O3 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)propyl methyl carbonate.

Molecular Properties

Compound Name3-(diaminomethylideneamino)propyl methyl carbonate
PubChem CID121342471
Molecular FormulaC6H13N3O3
Molecular Weight175.19 g/mol
Exact Mass175.10
IUPAC Name3-(diaminomethylideneamino)propyl methyl carbonate
SMILESCOC(=O)OCCCN=C(N)N
InChIInChI=1S/C6H13N3O3/c1-11-6(10)12-4-2-3-9-5(7)8/h2-4H2,1H3,(H4,7,8,9)
InChIKeyVMUOPECRMFFKPT-UHFFFAOYSA-N
XLogP-0.57
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 3-(diaminomethylideneamino)propyl methyl carbonate 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

7-methoxycarbonyloxyheptyl methyl carbonate
CID 162779746
2-[3-[(1R)-1-amino-2-oxopropoxy]propyl]guanidine
CID 118056218
acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175503093
N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide
CID 59360329
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
azane;methyl tetradecyl carbonate
CID 118914581
4-(2-methoxyethoxy)butyl methyl carbonate
CID 87247594
5-chloropentyl methyl carbonate
CID 103970733
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 88622892

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)propyl methyl carbonate?
The IUPAC name of 3-(diaminomethylideneamino)propyl methyl carbonate (CID 121342471) is 3-(diaminomethylideneamino)propyl methyl carbonate.
What is the SMILES notation for 3-(diaminomethylideneamino)propyl methyl carbonate?
The canonical SMILES for 3-(diaminomethylideneamino)propyl methyl carbonate is COC(=O)OCCCN=C(N)N.
What is the InChIKey of 3-(diaminomethylideneamino)propyl methyl carbonate?
The InChIKey is VMUOPECRMFFKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3/c1-11-6(10)12-4-2-3-9-5(7)8/h2-4H2,1H3,(H4,7,8,9).
What are the key properties of 3-(diaminomethylideneamino)propyl methyl carbonate?
3-(diaminomethylideneamino)propyl methyl carbonate has a molecular weight of 175.19 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)propyl methyl carbonate is sourced from PubChem (CID 121342471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).