2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C14H26N6O — CID 111545043

IUPAC2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N/Cc1ccnn1C)NCC(=O)N(C)C
InChIInChI=1S/C14H26N6O/c1-6-11(2)18-14(16-10-13(21)19(3)4)15-9-12-7-8-17-20(12)5/h7-8,11H,6,9-10H2,1-5H3,(H2,15,16,18)
InChIKeyZJZXPWLNYQLOCX-UHFFFAOYSA-N
MW294.40 g/mol
LogP0.34
Rot. Bonds6

About 2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111545043) has the molecular formula C14H26N6O and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111545043
Molecular FormulaC14H26N6O
Molecular Weight294.40 g/mol
Exact Mass294.22
IUPAC Name2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N/Cc1ccnn1C)NCC(=O)N(C)C
InChIInChI=1S/C14H26N6O/c1-6-11(2)18-14(16-10-13(21)19(3)4)15-9-12-7-8-17-20(12)5/h7-8,11H,6,9-10H2,1-5H3,(H2,15,16,18)
InChIKeyZJZXPWLNYQLOCX-UHFFFAOYSA-N
XLogP0.34
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[N'-[(2-methylpyrazol-3-yl)methyl]-N-propan-2-ylcarbamimidoyl]amino]acetamide
CID 119145475
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364802
2-[[N-(3-ethoxypropyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365708
2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111494117
2-[[N-butan-2-yl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545389
N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842673
2-[[N-butan-2-yl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545029
2-[[N-butan-2-yl-N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545078
2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545364
2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110048156
2-[[N-butan-2-yl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545082
N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111863183

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111545043) is 2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N/Cc1ccnn1C)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is ZJZXPWLNYQLOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O/c1-6-11(2)18-14(16-10-13(21)19(3)4)15-9-12-7-8-17-20(12)5/h7-8,11H,6,9-10H2,1-5H3,(H2,15,16,18).
What are the key properties of 2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 294.40 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111545043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).