methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate

C13H17N3O2 — CID 175240228

IUPACmethyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate
SMILESCOC(=O)C(N=C(N)N)C1CCc2ccccc21
InChIInChI=1S/C13H17N3O2/c1-18-12(17)11(16-13(14)15)10-7-6-8-4-2-3-5-9(8)10/h2-5,10-11H,6-7H2,1H3,(H4,14,15,16)
InChIKeyYCYRLZMZXFAORG-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.53
Rot. Bonds3

About methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate

methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate (PubChem CID 175240228) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate
PubChem CID175240228
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate
SMILESCOC(=O)C(N=C(N)N)C1CCc2ccccc21
InChIInChI=1S/C13H17N3O2/c1-18-12(17)11(16-13(14)15)10-7-6-8-4-2-3-5-9(8)10/h2-5,10-11H,6-7H2,1H3,(H4,14,15,16)
InChIKeyYCYRLZMZXFAORG-UHFFFAOYSA-N
XLogP0.53
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate 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

methyl 2-(2,3-dihydro-1H-inden-1-ylamino)propanoate
CID 60780698
methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-(prop-2-enoylamino)acetate
CID 146103253
1-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 23332534
methyl (2R)-2-amino-3-(2,3-dihydro-1H-inden-1-yl)propanoate;hydrochloride
CID 163202613
1-(2,3-dihydro-1H-inden-1-yl)ethanesulfonamide
CID 67418342
2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanamide
CID 91339808
(1R)-1-propan-2-yl-2,3-dihydro-1H-indene
CID 59961726
methyl (2S)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanoate
CID 43723688
2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 140759820
phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate
CID 87904940
1-(2,3-dihydro-1H-inden-1-yl)propan-1-ol
CID 18690782
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate?
The IUPAC name of methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate (CID 175240228) is methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate.
What is the SMILES notation for methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate?
The canonical SMILES for methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate is COC(=O)C(N=C(N)N)C1CCc2ccccc21.
What is the InChIKey of methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate?
The InChIKey is YCYRLZMZXFAORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-18-12(17)11(16-13(14)15)10-7-6-8-4-2-3-5-9(8)10/h2-5,10-11H,6-7H2,1H3,(H4,14,15,16).
What are the key properties of methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate?
methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate has a molecular weight of 247.30 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate is sourced from PubChem (CID 175240228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).