N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide

C19H34IN5O2 — CID 111942326

IUPACN,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCCn1ccccc1=O)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C19H33N5O2.HI/c1-4-20-19(22-14-12-18(26)23(5-2)6-3)21-13-8-10-16-24-15-9-7-11-17(24)25;/h7,9,11,15H,4-6,8,10,12-14,16H2,1-3H3,(H2,20,21,22);1H
InChIKeySDHVVIWMAKXXMA-UHFFFAOYSA-N
MW491.42 g/mol
LogP2.06
Rot. Bonds11

About N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111942326) has the molecular formula C19H34IN5O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111942326
Molecular FormulaC19H34IN5O2
Molecular Weight491.42 g/mol
Exact Mass491.18
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCCn1ccccc1=O)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C19H33N5O2.HI/c1-4-20-19(22-14-12-18(26)23(5-2)6-3)21-13-8-10-16-24-15-9-7-11-17(24)25;/h7,9,11,15H,4-6,8,10,12-14,16H2,1-3H3,(H2,20,21,22);1H
InChIKeySDHVVIWMAKXXMA-UHFFFAOYSA-N
XLogP2.06
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111199683
1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004942
3-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942216
2-(3-ethoxypropyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111224153
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111197016
N,N-diethyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129261
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111613474
3-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942064
N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942058
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942020
3-[[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942138
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111720297

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111942326) is N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCCCn1ccccc1=O)NCCC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is SDHVVIWMAKXXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2.HI/c1-4-20-19(22-14-12-18(26)23(5-2)6-3)21-13-8-10-16-24-15-9-7-11-17(24)25;/h7,9,11,15H,4-6,8,10,12-14,16H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 2.06, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111942326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).