N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide

C8H17N5O — CID 83034381

IUPACN-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCC(COC)C1
InChIInChI=1S/C8H17N5O/c1-14-5-6-2-3-13(4-6)8(11)12-7(9)10/h6H,2-5H2,1H3,(H5,9,10,11,12)
InChIKeySJVPFWUMBNSKDQ-UHFFFAOYSA-N
MW199.26 g/mol
LogP-0.84
Rot. Bonds2

About N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide

N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 83034381) has the molecular formula C8H17N5O and a molecular weight of 199.26 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID83034381
Molecular FormulaC8H17N5O
Molecular Weight199.26 g/mol
Exact Mass199.14
IUPAC NameN-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCC(COC)C1
InChIInChI=1S/C8H17N5O/c1-14-5-6-2-3-13(4-6)8(11)12-7(9)10/h6H,2-5H2,1H3,(H5,9,10,11,12)
InChIKeySJVPFWUMBNSKDQ-UHFFFAOYSA-N
XLogP-0.84
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide (CID 83034381) is N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide is [H]/N=C(\N=C(N)N)N1CCC(COC)C1.
What is the InChIKey of N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is SJVPFWUMBNSKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O/c1-14-5-6-2-3-13(4-6)8(11)12-7(9)10/h6H,2-5H2,1H3,(H5,9,10,11,12).
What are the key properties of N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 199.26 g/mol, XLogP of -0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-(methoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 83034381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).