4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride

C8H17ClN4O — CID 44522987

IUPAC4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride
SMILESC=CCNC(=O)CCCN=C(N)N.Cl
InChIInChI=1S/C8H16N4O.ClH/c1-2-5-11-7(13)4-3-6-12-8(9)10;/h2H,1,3-6H2,(H,11,13)(H4,9,10,12);1H
InChIKeyPNFVGROQDDSWMA-UHFFFAOYSA-N
MW220.70 g/mol
LogP-0.24
Rot. Bonds6

About 4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride

4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride (PubChem CID 44522987) has the molecular formula C8H17ClN4O and a molecular weight of 220.70 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride
PubChem CID44522987
Molecular FormulaC8H17ClN4O
Molecular Weight220.70 g/mol
Exact Mass220.11
IUPAC Name4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride
SMILESC=CCNC(=O)CCCN=C(N)N.Cl
InChIInChI=1S/C8H16N4O.ClH/c1-2-5-11-7(13)4-3-6-12-8(9)10;/h2H,1,3-6H2,(H,11,13)(H4,9,10,12);1H
InChIKeyPNFVGROQDDSWMA-UHFFFAOYSA-N
XLogP-0.24
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(diaminomethylideneamino)-N-ethylpentanamide
CID 123296097
4-hydroxy-N-prop-2-enylbutanamide
CID 55286226
2-(6-oxooct-7-enyl)guanidine
CID 58133145
4-oxo-4-(prop-2-enylamino)butanoic acid
CID 5157666
N-prop-2-enyloctanamide
CID 4071942
5-(diaminomethylideneamino)-N-methylpentanamide
CID 122591455
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
N-prop-2-enyl(113C)but-3-enamide
CID 173349564
N-[2-(2-aminoethoxy)ethyl]-5-(diaminomethylideneamino)pentanamide
CID 144951076
6-(diaminomethylideneamino)-N-[2-oxo-2-(propylamino)ethyl]hexanamide
CID 143157402
CID 156592344
CID 156592344
2-hydrazinyl-N-prop-2-enylacetamide
CID 83694224

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride?
The IUPAC name of 4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride (CID 44522987) is 4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride.
What is the SMILES notation for 4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride?
The canonical SMILES for 4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride is C=CCNC(=O)CCCN=C(N)N.Cl.
What is the InChIKey of 4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride?
The InChIKey is PNFVGROQDDSWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O.ClH/c1-2-5-11-7(13)4-3-6-12-8(9)10;/h2H,1,3-6H2,(H,11,13)(H4,9,10,12);1H.
What are the key properties of 4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride?
4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride has a molecular weight of 220.70 g/mol, XLogP of -0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride is sourced from PubChem (CID 44522987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).