3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide

C11H22N4O — CID 110983294

IUPAC3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide
SMILESC=CCN/C(=N\C)NCCC(=O)NCCC
InChIInChI=1S/C11H22N4O/c1-4-7-13-10(16)6-9-15-11(12-3)14-8-5-2/h5H,2,4,6-9H2,1,3H3,(H,13,16)(H2,12,14,15)
InChIKeyXVHZQRYDYOCMDB-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.25
Rot. Bonds7

About 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide

3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide (PubChem CID 110983294) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide
PubChem CID110983294
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide
SMILESC=CCN/C(=N\C)NCCC(=O)NCCC
InChIInChI=1S/C11H22N4O/c1-4-7-13-10(16)6-9-15-11(12-3)14-8-5-2/h5H,2,4,6-9H2,1,3H3,(H,13,16)(H2,12,14,15)
InChIKeyXVHZQRYDYOCMDB-UHFFFAOYSA-N
XLogP0.25
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.25
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 110917952
N-benzyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide
CID 110981329
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 109472025
3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111345278
N-cyclohexyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110983081
3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111605384
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110983021
3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111390255
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643
3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111416418
3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111636633
ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate
CID 110982893

Frequently Asked Questions

What is the IUPAC name of 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide?
The IUPAC name of 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide (CID 110983294) is 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide.
What is the SMILES notation for 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide?
The canonical SMILES for 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide is C=CCN/C(=N\C)NCCC(=O)NCCC.
What is the InChIKey of 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide?
The InChIKey is XVHZQRYDYOCMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-4-7-13-10(16)6-9-15-11(12-3)14-8-5-2/h5H,2,4,6-9H2,1,3H3,(H,13,16)(H2,12,14,15).
What are the key properties of 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide?
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide has a molecular weight of 226.32 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide is sourced from PubChem (CID 110983294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).