3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide

C9H19N5O2 — CID 54445418

IUPAC3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide
SMILESCNC(CN=C(N)N)C(=O)NC(C)C(C)=O
InChIInChI=1S/C9H19N5O2/c1-5(6(2)15)14-8(16)7(12-3)4-13-9(10)11/h5,7,12H,4H2,1-3H3,(H,14,16)(H4,10,11,13)
InChIKeyWRDQOFWTSIEQKC-UHFFFAOYSA-N
MW229.28 g/mol
LogP-2.06
Rot. Bonds6

About 3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide

3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide (PubChem CID 54445418) has the molecular formula C9H19N5O2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide
PubChem CID54445418
Molecular FormulaC9H19N5O2
Molecular Weight229.28 g/mol
Exact Mass229.15
IUPAC Name3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide
SMILESCNC(CN=C(N)N)C(=O)NC(C)C(C)=O
InChIInChI=1S/C9H19N5O2/c1-5(6(2)15)14-8(16)7(12-3)4-13-9(10)11/h5,7,12H,4H2,1-3H3,(H,14,16)(H4,10,11,13)
InChIKeyWRDQOFWTSIEQKC-UHFFFAOYSA-N
XLogP-2.06
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide
CID 54561948
3-(diaminomethylideneamino)-2-methylpropanoic acid;ethane;methane;N-methylmethanamine
CID 160941583
2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane
CID 158049134
2-methyl-N-[(2R)-3-oxobutan-2-yl]propanamide
CID 90262242
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
2-amino-3-methyl-N-[(2S)-3-oxobutan-2-yl]butanamide
CID 88930533
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
2-[16-(methylamino)-17-oxooctadecyl]guanidine
CID 149014155
2-(methylamino)-N-(2-oxopentan-3-yl)butanediamide
CID 58964008
(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-methylpentanamide
CID 174197575
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 164513510
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 155357209

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide?
The IUPAC name of 3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide (CID 54445418) is 3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide.
What is the SMILES notation for 3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide?
The canonical SMILES for 3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide is CNC(CN=C(N)N)C(=O)NC(C)C(C)=O.
What is the InChIKey of 3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide?
The InChIKey is WRDQOFWTSIEQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O2/c1-5(6(2)15)14-8(16)7(12-3)4-13-9(10)11/h5,7,12H,4H2,1-3H3,(H,14,16)(H4,10,11,13).
What are the key properties of 3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide?
3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide has a molecular weight of 229.28 g/mol, XLogP of -2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide is sourced from PubChem (CID 54445418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).