N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide

C13H28N4O — CID 111152372

IUPACN-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide
SMILESCCCCN/C(=N\C)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C13H28N4O/c1-6-7-8-16-12(14-5)17-10-9-15-11(18)13(2,3)4/h6-10H2,1-5H3,(H,15,18)(H2,14,16,17)
InChIKeyNMCMAXDBASCIKP-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.11
Rot. Bonds6

About N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide

N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111152372) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111152372
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC NameN-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide
SMILESCCCCN/C(=N\C)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C13H28N4O/c1-6-7-8-16-12(14-5)17-10-9-15-11(18)13(2,3)4/h6-10H2,1-5H3,(H,15,18)(H2,14,16,17)
InChIKeyNMCMAXDBASCIKP-UHFFFAOYSA-N
XLogP1.11
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.11
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'}

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Related Compounds

N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110930444
2,2-dimethyl-N-[2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111346329
2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide
CID 109471271
2,2-dimethyl-N-tetradecylpropanamide
CID 11220230
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
N-butyl-5-(2,2-dimethylpropanoylamino)-2,2-dimethylpentanamide
CID 170384014
N-butyl-2-[[1-(butylamino)-1-oxo-2-sulfanylpropan-2-yl]diazenyl]-2-sulfanylpropanamide
CID 150928409
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111549148
2,2-dimethyl-N-[2-(octylamino)ethyl]propanamide
CID 157310048
N-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111709518
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128589
N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111230275

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide (CID 111152372) is N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide is CCCCN/C(=N\C)NCCNC(=O)C(C)(C)C.
What is the InChIKey of N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is NMCMAXDBASCIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-6-7-8-16-12(14-5)17-10-9-15-11(18)13(2,3)4/h6-10H2,1-5H3,(H,15,18)(H2,14,16,17).
What are the key properties of N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 256.39 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111152372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).