2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

C20H34IN5O — CID 109482972

IUPAC2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC(=O)N(C)CCc1ccccn1.I
InChIInChI=1S/C20H33N5O.HI/c1-5-6-7-8-11-15-25(4)20(21-2)23-17-19(26)24(3)16-13-18-12-9-10-14-22-18;/h5,9-10,12,14H,1,6-8,11,13,15-17H2,2-4H3,(H,21,23);1H
InChIKeyXFWLXQXBMUSLDC-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.95
Rot. Bonds11

About 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 109482972) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
PubChem CID109482972
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC(=O)N(C)CCc1ccccn1.I
InChIInChI=1S/C20H33N5O.HI/c1-5-6-7-8-11-15-25(4)20(21-2)23-17-19(26)24(3)16-13-18-12-9-10-14-22-18;/h5,9-10,12,14H,1,6-8,11,13,15-17H2,2-4H3,(H,21,23);1H
InChIKeyXFWLXQXBMUSLDC-UHFFFAOYSA-N
XLogP2.95
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 109496016
2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 109482975
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
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
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-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110978478
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-(3-phenoxypropyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111418532
1-hept-6-enyl-1,2-dimethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109483879
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 110978479
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111231892

Frequently Asked Questions

What is the IUPAC name of 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 109482972) is 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCC(=O)N(C)CCc1ccccn1.I.
What is the InChIKey of 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The InChIKey is XFWLXQXBMUSLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-5-6-7-8-11-15-25(4)20(21-2)23-17-19(26)24(3)16-13-18-12-9-10-14-22-18;/h5,9-10,12,14H,1,6-8,11,13,15-17H2,2-4H3,(H,21,23);1H.
What are the key properties of 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 109482972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).