2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide

C12H25IN4O — CID 109467818

IUPAC2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCNC(=O)C(C)C.I
InChIInChI=1S/C12H24N4O.HI/c1-9(2)8-16-12(13)15-7-5-6-14-11(17)10(3)4;/h10H,1,5-8H2,2-4H3,(H,14,17)(H3,13,15,16);1H
InChIKeyQNCOXVCPPXJLDC-UHFFFAOYSA-N
MW368.26 g/mol
LogP1.25
Rot. Bonds7

About 2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide

2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide (PubChem CID 109467818) has the molecular formula C12H25IN4O and a molecular weight of 368.26 g/mol. Its IUPAC name is 2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide
PubChem CID109467818
Molecular FormulaC12H25IN4O
Molecular Weight368.26 g/mol
Exact Mass368.11
IUPAC Name2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCNC(=O)C(C)C.I
InChIInChI=1S/C12H24N4O.HI/c1-9(2)8-16-12(13)15-7-5-6-14-11(17)10(3)4;/h10H,1,5-8H2,2-4H3,(H,14,17)(H3,13,15,16);1H
InChIKeyQNCOXVCPPXJLDC-UHFFFAOYSA-N
XLogP1.25
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 51.25
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029234
2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide
CID 109394322
tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 111100682
3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111043542
1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
CID 111637998
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025405
2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549439
N,N-diethyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111054612
3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111077930
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111057483
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111025406
1-[3-(dipropylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111077469

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide?
The IUPAC name of 2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide (CID 109467818) is 2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide is C=C(C)C/N=C(\N)NCCCNC(=O)C(C)C.I.
What is the InChIKey of 2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide?
The InChIKey is QNCOXVCPPXJLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O.HI/c1-9(2)8-16-12(13)15-7-5-6-14-11(17)10(3)4;/h10H,1,5-8H2,2-4H3,(H,14,17)(H3,13,15,16);1H.
What are the key properties of 2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide?
2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide has a molecular weight of 368.26 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide is sourced from PubChem (CID 109467818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).