N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide

C23H29N7O — CID 111850868

IUPACN-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CCc1ccccn1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C23H29N7O/c1-24-23(27-17-22(31)29(2)15-11-21-10-5-6-12-25-21)26-16-19-8-3-4-9-20(19)18-30-14-7-13-28-30/h3-10,12-14H,11,15-18H2,1-2H3,(H2,24,26,27)
InChIKeyLFUJNAQVAXSKAD-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.69
Rot. Bonds9

About N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide

N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 111850868) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID111850868
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC NameN-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CCc1ccccn1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C23H29N7O/c1-24-23(27-17-22(31)29(2)15-11-21-10-5-6-12-25-21)26-16-19-8-3-4-9-20(19)18-30-14-7-13-28-30/h3-10,12-14H,11,15-18H2,1-2H3,(H2,24,26,27)
InChIKeyLFUJNAQVAXSKAD-UHFFFAOYSA-N
XLogP1.69
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111175311
N-methyl-2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111954287
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111231892
N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111847873
N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111130037
N-methyl-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111411763
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110978478
N-methyl-2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111345708
2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111694251
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 110978479
2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 109468676
N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111418532

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide (CID 111850868) is N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide is C/N=C(\NCC(=O)N(C)CCc1ccccn1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is LFUJNAQVAXSKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-24-23(27-17-22(31)29(2)15-11-21-10-5-6-12-25-21)26-16-19-8-3-4-9-20(19)18-30-14-7-13-28-30/h3-10,12-14H,11,15-18H2,1-2H3,(H2,24,26,27).
What are the key properties of N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide?
N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 419.53 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 111850868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).