2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide

C21H29N5O2 — CID 111363923

IUPAC2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(C)c(C)c2)c1)NCC(=O)N(C)C
InChIInChI=1S/C21H29N5O2/c1-6-22-21(25-14-20(27)26(4)5)24-13-17-9-10-23-19(12-17)28-18-8-7-15(2)16(3)11-18/h7-12H,6,13-14H2,1-5H3,(H2,22,24,25)
InChIKeyYFXNDUDTIZOHAT-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.63
Rot. Bonds7

About 2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111363923) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111363923
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(C)c(C)c2)c1)NCC(=O)N(C)C
InChIInChI=1S/C21H29N5O2/c1-6-22-21(25-14-20(27)26(4)5)24-13-17-9-10-23-19(12-17)28-18-8-7-15(2)16(3)11-18/h7-12H,6,13-14H2,1-5H3,(H2,22,24,25)
InChIKeyYFXNDUDTIZOHAT-UHFFFAOYSA-N
XLogP2.63
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.63
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

2-[[N'-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767020
2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141022
2-[[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365618
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964392
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365839
2-[[N-ethyl-N'-[(4-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363870
methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252232
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345689
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365748
2-[[N-ethyl-N'-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365171
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111176434

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide (CID 111363923) is 2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide is CCN/C(=N\Cc1ccnc(Oc2ccc(C)c(C)c2)c1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is YFXNDUDTIZOHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-6-22-21(25-14-20(27)26(4)5)24-13-17-9-10-23-19(12-17)28-18-8-7-15(2)16(3)11-18/h7-12H,6,13-14H2,1-5H3,(H2,22,24,25).
What are the key properties of 2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 383.50 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111363923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).