N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

C20H35IN6O — CID 111317451

IUPACN-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CCc1ccccn1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H34N6O.HI/c1-16(2)26-13-9-18(10-14-26)24-20(21-3)23-15-19(27)25(4)12-8-17-7-5-6-11-22-17;/h5-7,11,16,18H,8-10,12-15H2,1-4H3,(H2,21,23,24);1H
InChIKeyQYDGORVQXYYEQW-UHFFFAOYSA-N
MW502.45 g/mol
LogP1.74
Rot. Bonds7

About N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 111317451) has the molecular formula C20H35IN6O and a molecular weight of 502.45 g/mol. Its IUPAC name is N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
PubChem CID111317451
Molecular FormulaC20H35IN6O
Molecular Weight502.45 g/mol
Exact Mass502.19
IUPAC NameN-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)CCc1ccccn1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H34N6O.HI/c1-16(2)26-13-9-18(10-14-26)24-20(21-3)23-15-19(27)25(4)12-8-17-7-5-6-11-22-17;/h5-7,11,16,18H,8-10,12-15H2,1-4H3,(H2,21,23,24);1H
InChIKeyQYDGORVQXYYEQW-UHFFFAOYSA-N
XLogP1.74
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 51.74
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111918870
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-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 110978479
N-methyl-2-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111579822
N-methyl-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111012316
N-methyl-2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111345708
N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111130037
2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111717225
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111231892
2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 109468676
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111317815
2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111680205

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The IUPAC name of N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 111317451) is N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.
What is the SMILES notation for N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The canonical SMILES for N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)N(C)CCc1ccccn1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The InChIKey is QYDGORVQXYYEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O.HI/c1-16(2)26-13-9-18(10-14-26)24-20(21-3)23-15-19(27)25(4)12-8-17-7-5-6-11-22-17;/h5-7,11,16,18H,8-10,12-15H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 502.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111317451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).