2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H30IN7O2 — CID 110043524

IUPAC2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)N2CCC(c3ncn[nH]3)CC2)cc1.I
InChIInChI=1S/C20H29N7O2.HI/c1-26(2)18(28)13-22-20(21-12-15-4-6-17(29-3)7-5-15)27-10-8-16(9-11-27)19-23-14-24-25-19;/h4-7,14,16H,8-13H2,1-3H3,(H,21,22)(H,23,24,25);1H
InChIKeyROEQXAIUGQPHFK-UHFFFAOYSA-N
MW527.41 g/mol
LogP1.84
Rot. Bonds6

About 2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043524) has the molecular formula C20H30IN7O2 and a molecular weight of 527.41 g/mol. Its IUPAC name is 2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043524
Molecular FormulaC20H30IN7O2
Molecular Weight527.41 g/mol
Exact Mass527.15
IUPAC Name2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)N2CCC(c3ncn[nH]3)CC2)cc1.I
InChIInChI=1S/C20H29N7O2.HI/c1-26(2)18(28)13-22-20(21-12-15-4-6-17(29-3)7-5-15)27-10-8-16(9-11-27)19-23-14-24-25-19;/h4-7,14,16H,8-13H2,1-3H3,(H,21,22)(H,23,24,25);1H
InChIKeyROEQXAIUGQPHFK-UHFFFAOYSA-N
XLogP1.84
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 51.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N-[(4-bromophenyl)methyl]-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977358
2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(3-methylphenyl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110038575
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110043510
2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110044229
N-[(4-bromophenyl)methyl]-N'-methyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide;hydroiodide
CID 111978809
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039212
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methylidene]amino]acetamide
CID 110043511
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048287
2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049419
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841723
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110048288
2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038915

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043524) is 2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(C/N=C(\NCC(=O)N(C)C)N2CCC(c3ncn[nH]3)CC2)cc1.I.
What is the InChIKey of 2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is ROEQXAIUGQPHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2.HI/c1-26(2)18(28)13-22-20(21-12-15-4-6-17(29-3)7-5-15)27-10-8-16(9-11-27)19-23-14-24-25-19;/h4-7,14,16H,8-13H2,1-3H3,(H,21,22)(H,23,24,25);1H.
What are the key properties of 2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 527.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).