2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C17H24N6O — CID 111363931

IUPAC2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC(=O)N(C)C
InChIInChI=1S/C17H24N6O/c1-4-18-17(20-13-16(24)22(2)3)19-12-14-10-11-23(21-14)15-8-6-5-7-9-15/h5-11H,4,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyPFXVAGREECDQFJ-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.02
Rot. Bonds6

About 2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111363931) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111363931
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC(=O)N(C)C
InChIInChI=1S/C17H24N6O/c1-4-18-17(20-13-16(24)22(2)3)19-12-14-10-11-23(21-14)15-8-6-5-7-9-15/h5-11H,4,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyPFXVAGREECDQFJ-UHFFFAOYSA-N
XLogP1.02
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.02
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-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 111382855
N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941590
N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 119133044
2-[[N'-benzyl-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036943
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109417694
2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035530
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109477398
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111636503
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109419620
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015688
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111657648
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034533

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111363931) is 2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is PFXVAGREECDQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-4-18-17(20-13-16(24)22(2)3)19-12-14-10-11-23(21-14)15-8-6-5-7-9-15/h5-11H,4,12-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 328.42 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111363931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).