2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide

C7H13N5O2 — CID 175431476

IUPAC2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide
SMILES[H]/N=N/C(=O)CC(CN(C)C)C(=O)/N=N/[H]
InChIInChI=1S/C7H13N5O2/c1-12(2)4-5(7(14)11-9)3-6(13)10-8/h5,8-9H,3-4H2,1-2H3/b10-8+,11-9+
InChIKeyVELVAPUDAYFPHA-GFULKKFKSA-N
MW199.21 g/mol
LogP0.67
Rot. Bonds5

About 2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide

2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide (PubChem CID 175431476) has the molecular formula C7H13N5O2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide
PubChem CID175431476
Molecular FormulaC7H13N5O2
Molecular Weight199.21 g/mol
Exact Mass199.11
IUPAC Name2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide
SMILES[H]/N=N/C(=O)CC(CN(C)C)C(=O)/N=N/[H]
InChIInChI=1S/C7H13N5O2/c1-12(2)4-5(7(14)11-9)3-6(13)10-8/h5,8-9H,3-4H2,1-2H3/b10-8+,11-9+
InChIKeyVELVAPUDAYFPHA-GFULKKFKSA-N
XLogP0.67
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 2-[(dimethylamino)methyl]butanedioate
CID 11106437
2-[(dimethylamino)methyl]-N,N-dimethylbutanamide;ethane
CID 171517264
2-[(dimethylamino)methyl]-4-methylhexanedioic acid
CID 57117871
2-[(dimethylamino)methyl]-6,6-dimethyldecanoic acid
CID 89012096
3-(dimethylamino)-2-methylpropanimidamide
CID 43368046
3-(dimethylamino)-2-hydroxy-N,N-dimethylpropanamide
CID 23815469
2-[(dimethylamino)methyl]-4-oxo-4-[(E)-pent-2-enoxy]butanoic acid
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CID 89312207

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide?
The IUPAC name of 2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide (CID 175431476) is 2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide?
The canonical SMILES for 2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide is [H]/N=N/C(=O)CC(CN(C)C)C(=O)/N=N/[H].
What is the InChIKey of 2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide?
The InChIKey is VELVAPUDAYFPHA-GFULKKFKSA-N. The full InChI is InChI=1S/C7H13N5O2/c1-12(2)4-5(7(14)11-9)3-6(13)10-8/h5,8-9H,3-4H2,1-2H3/b10-8+,11-9+.
What are the key properties of 2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide?
2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide has a molecular weight of 199.21 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N,N'-diiminobutanediamide is sourced from PubChem (CID 175431476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).