2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C18H33N7O2 — CID 110033705

IUPAC2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCc1nn(C)cc1C/N=C(/NCCN1CCOCC1)NCC(=O)N(C)C
InChIInChI=1S/C18H33N7O2/c1-5-16-15(14-24(4)22-16)12-20-18(21-13-17(26)23(2)3)19-6-7-25-8-10-27-11-9-25/h14H,5-13H2,1-4H3,(H2,19,20,21)
InChIKeyYYKKHQKKZVOXLQ-UHFFFAOYSA-N
MW379.51 g/mol
LogP-0.56
Rot. Bonds8

About 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110033705) has the molecular formula C18H33N7O2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110033705
Molecular FormulaC18H33N7O2
Molecular Weight379.51 g/mol
Exact Mass379.27
IUPAC Name2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCc1nn(C)cc1C/N=C(/NCCN1CCOCC1)NCC(=O)N(C)C
InChIInChI=1S/C18H33N7O2/c1-5-16-15(14-24(4)22-16)12-20-18(21-13-17(26)23(2)3)19-6-7-25-8-10-27-11-9-25/h14H,5-13H2,1-4H3,(H2,19,20,21)
InChIKeyYYKKHQKKZVOXLQ-UHFFFAOYSA-N
XLogP-0.56
TPSA87.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037057
2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036630
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777527
N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110033512
ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110037067
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777597
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111777522
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364398
2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034344
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
2-[[N'-[(4-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131210

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110033705) is 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CCc1nn(C)cc1C/N=C(/NCCN1CCOCC1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is YYKKHQKKZVOXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O2/c1-5-16-15(14-24(4)22-16)12-20-18(21-13-17(26)23(2)3)19-6-7-25-8-10-27-11-9-25/h14H,5-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 379.51 g/mol, XLogP of -0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).