2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

C18H30IN5O — CID 109496016

IUPAC2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC(=O)N(C)CCc1ccccn1.I
InChIInChI=1S/C18H29N5O.HI/c1-5-6-9-13-23(4)18(19-2)21-15-17(24)22(3)14-11-16-10-7-8-12-20-16;/h5,7-8,10,12H,1,6,9,11,13-15H2,2-4H3,(H,19,21);1H
InChIKeyVOMUQLKNKCNPHX-UHFFFAOYSA-N
MW459.38 g/mol
LogP2.17
Rot. Bonds9

About 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide

2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (PubChem CID 109496016) has the molecular formula C18H30IN5O and a molecular weight of 459.38 g/mol. Its IUPAC name is 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
PubChem CID109496016
Molecular FormulaC18H30IN5O
Molecular Weight459.38 g/mol
Exact Mass459.15
IUPAC Name2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC(=O)N(C)CCc1ccccn1.I
InChIInChI=1S/C18H29N5O.HI/c1-5-6-9-13-23(4)18(19-2)21-15-17(24)22(3)14-11-16-10-7-8-12-20-16;/h5,7-8,10,12H,1,6,9,11,13-15H2,2-4H3,(H,19,21);1H
InChIKeyVOMUQLKNKCNPHX-UHFFFAOYSA-N
XLogP2.17
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 52.17
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-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 109482972
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 109482975
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
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
2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111648825

Frequently Asked Questions

What is the IUPAC name of 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide (CID 109496016) is 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is C=CCCCN(C)/C(=N\C)NCC(=O)N(C)CCc1ccccn1.I.
What is the InChIKey of 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
The InChIKey is VOMUQLKNKCNPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O.HI/c1-5-6-9-13-23(4)18(19-2)21-15-17(24)22(3)14-11-16-10-7-8-12-20-16;/h5,7-8,10,12H,1,6,9,11,13-15H2,2-4H3,(H,19,21);1H.
What are the key properties of 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide?
2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide has a molecular weight of 459.38 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide is sourced from PubChem (CID 109496016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).