3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide

C11H22N4O — CID 111043542

IUPAC3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC=C(C)C/N=C(\N)NCCC(=O)NC(C)C
InChIInChI=1S/C11H22N4O/c1-8(2)7-14-11(12)13-6-5-10(16)15-9(3)4/h9H,1,5-7H2,2-4H3,(H,15,16)(H3,12,13,14)
InChIKeyWSSHQFYMJVZTLT-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.38
Rot. Bonds6

About 3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 111043542) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID111043542
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC=C(C)C/N=C(\N)NCCC(=O)NC(C)C
InChIInChI=1S/C11H22N4O/c1-8(2)7-14-11(12)13-6-5-10(16)15-9(3)4/h9H,1,5-7H2,2-4H3,(H,15,16)(H3,12,13,14)
InChIKeyWSSHQFYMJVZTLT-UHFFFAOYSA-N
XLogP0.38
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.38
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'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111077930
3-[(N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide
CID 115600936
3-[[N'-(3-methylbutyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111043459
2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide
CID 109467818
N,N-diethyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111054612
N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111092317
(2S)-2-amino-3-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]butanamide
CID 103794522
2-amino-3-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]butanamide
CID 115733718
2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029234
tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate
CID 111811348
1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
CID 111637998
2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide
CID 109394322

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 111043542) is 3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide is C=C(C)C/N=C(\N)NCCC(=O)NC(C)C.
What is the InChIKey of 3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is WSSHQFYMJVZTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-8(2)7-14-11(12)13-6-5-10(16)15-9(3)4/h9H,1,5-7H2,2-4H3,(H,15,16)(H3,12,13,14).
What are the key properties of 3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 226.32 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111043542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).