N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide

C13H28N4O — CID 111128589

IUPACN-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
SMILESCCCCCN/C(=N\C)NCC(=O)NC(C)(C)C
InChIInChI=1S/C13H28N4O/c1-6-7-8-9-15-12(14-5)16-10-11(18)17-13(2,3)4/h6-10H2,1-5H3,(H,17,18)(H2,14,15,16)
InChIKeyYWCWCOQBVSMBFO-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.26
Rot. Bonds6

About N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide

N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide (PubChem CID 111128589) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
PubChem CID111128589
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC NameN-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
SMILESCCCCCN/C(=N\C)NCC(=O)NC(C)(C)C
InChIInChI=1S/C13H28N4O/c1-6-7-8-9-15-12(14-5)16-10-11(18)17-13(2,3)4/h6-10H2,1-5H3,(H,17,18)(H2,14,15,16)
InChIKeyYWCWCOQBVSMBFO-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
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-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111128588
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111240098
2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111499730
N-tert-butyl-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111223979
methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111384225
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111383586
N-tert-butyl-2-[(N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 75532327
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111383585
N-tert-butyl-2-[[N-[2-[ethyl(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384763

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide?
The IUPAC name of N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide (CID 111128589) is N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide is CCCCCN/C(=N\C)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide?
The InChIKey is YWCWCOQBVSMBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-6-7-8-9-15-12(14-5)16-10-11(18)17-13(2,3)4/h6-10H2,1-5H3,(H,17,18)(H2,14,15,16).
What are the key properties of N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide?
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide has a molecular weight of 256.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide is sourced from PubChem (CID 111128589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).