N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide

C15H28N6O — CID 111384827

IUPACN-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCCc1cnn(C)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C15H28N6O/c1-15(2,3)20-13(22)10-18-14(16-4)17-8-6-7-12-9-19-21(5)11-12/h9,11H,6-8,10H2,1-5H3,(H,20,22)(H2,16,17,18)
InChIKeyXGOKHTMLVKRJHV-UHFFFAOYSA-N
MW308.43 g/mol
LogP0.43
Rot. Bonds6

About N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide (PubChem CID 111384827) has the molecular formula C15H28N6O and a molecular weight of 308.43 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide
PubChem CID111384827
Molecular FormulaC15H28N6O
Molecular Weight308.43 g/mol
Exact Mass308.23
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCCc1cnn(C)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C15H28N6O/c1-15(2,3)20-13(22)10-18-14(16-4)17-8-6-7-12-9-19-21(5)11-12/h9,11H,6-8,10H2,1-5H3,(H,20,22)(H2,16,17,18)
InChIKeyXGOKHTMLVKRJHV-UHFFFAOYSA-N
XLogP0.43
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide
CID 111767771
1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111891059
1-cyclopropyl-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 110934875
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885251
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933188
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111315903
N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873948
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
2-methyl-1-(4-methylpentyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111943595

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide (CID 111384827) is N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide is C/N=C(/NCCCc1cnn(C)c1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide?
The InChIKey is XGOKHTMLVKRJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O/c1-15(2,3)20-13(22)10-18-14(16-4)17-8-6-7-12-9-19-21(5)11-12/h9,11H,6-8,10H2,1-5H3,(H,20,22)(H2,16,17,18).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide has a molecular weight of 308.43 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).