2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride

C7H17Cl2N5O — CID 11858359

IUPAC2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride
SMILESCl.Cl.NC(N)=NCC(=O)N[C@H]1CCNC1
InChIInChI=1S/C7H15N5O.2ClH/c8-7(9)11-4-6(13)12-5-1-2-10-3-5;;/h5,10H,1-4H2,(H,12,13)(H4,8,9,11);2*1H/t5-;;/m0../s1
InChIKeyFKMZBHYGDFLDOO-XRIGFGBMSA-N
MW258.15 g/mol
LogP-1.42
Rot. Bonds3

About 2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride

2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride (PubChem CID 11858359) has the molecular formula C7H17Cl2N5O and a molecular weight of 258.15 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride
PubChem CID11858359
Molecular FormulaC7H17Cl2N5O
Molecular Weight258.15 g/mol
Exact Mass257.08
IUPAC Name2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride
SMILESCl.Cl.NC(N)=NCC(=O)N[C@H]1CCNC1
InChIInChI=1S/C7H15N5O.2ClH/c8-7(9)11-4-6(13)12-5-1-2-10-3-5;;/h5,10H,1-4H2,(H,12,13)(H4,8,9,11);2*1H/t5-;;/m0../s1
InChIKeyFKMZBHYGDFLDOO-XRIGFGBMSA-N
XLogP-1.42
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride?
The IUPAC name of 2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride (CID 11858359) is 2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride?
The canonical SMILES for 2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride is Cl.Cl.NC(N)=NCC(=O)N[C@H]1CCNC1.
What is the InChIKey of 2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride?
The InChIKey is FKMZBHYGDFLDOO-XRIGFGBMSA-N. The full InChI is InChI=1S/C7H15N5O.2ClH/c8-7(9)11-4-6(13)12-5-1-2-10-3-5;;/h5,10H,1-4H2,(H,12,13)(H4,8,9,11);2*1H/t5-;;/m0../s1.
What are the key properties of 2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride?
2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride has a molecular weight of 258.15 g/mol, XLogP of -1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-[(3S)-pyrrolidin-3-yl]acetamide;dihydrochloride is sourced from PubChem (CID 11858359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).