N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

C17H30IN5O — CID 111130037

IUPACN-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESCCCCCN/C(=N\C)NCC(=O)N(C)CCc1ccccn1.I
InChIInChI=1S/C17H29N5O.HI/c1-4-5-7-12-20-17(18-2)21-14-16(23)22(3)13-10-15-9-6-8-11-19-15;/h6,8-9,11H,4-5,7,10,12-14H2,1-3H3,(H2,18,20,21);1H
InChIKeyWWTLBKIYDXMZJL-UHFFFAOYSA-N
MW447.37 g/mol
LogP2.06
Rot. Bonds9

About N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 111130037) has the molecular formula C17H30IN5O and a molecular weight of 447.37 g/mol. Its IUPAC name is N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
PubChem CID111130037
Molecular FormulaC17H30IN5O
Molecular Weight447.37 g/mol
Exact Mass447.15
IUPAC NameN-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESCCCCCN/C(=N\C)NCC(=O)N(C)CCc1ccccn1.I
InChIInChI=1S/C17H29N5O.HI/c1-4-5-7-12-20-17(18-2)21-14-16(23)22(3)13-10-15-9-6-8-11-19-15;/h6,8-9,11H,4-5,7,10,12-14H2,1-3H3,(H2,18,20,21);1H
InChIKeyWWTLBKIYDXMZJL-UHFFFAOYSA-N
XLogP2.06
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

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-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111627016
N-methyl-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111418532
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
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 110978479
2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111648825
N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111403644
2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111717225
2-[[ethylamino-(hexylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111161206
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111574194
2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111694251

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The IUPAC name of N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 111130037) is N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.
What is the SMILES notation for N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The canonical SMILES for N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is CCCCCN/C(=N\C)NCC(=O)N(C)CCc1ccccn1.I.
What is the InChIKey of N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The InChIKey is WWTLBKIYDXMZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.HI/c1-4-5-7-12-20-17(18-2)21-14-16(23)22(3)13-10-15-9-6-8-11-19-15;/h6,8-9,11H,4-5,7,10,12-14H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 447.37 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111130037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).