N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide

C19H35IN6O — CID 111942058

IUPACN,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C19H34N6O.HI/c1-4-20-19(24-16-12-18(26)25(5-2)6-3)23-15-10-9-14-22-17-11-7-8-13-21-17;/h7-8,11,13H,4-6,9-10,12,14-16H2,1-3H3,(H,21,22)(H2,20,23,24);1H
InChIKeyLWEIZZDBVHZPRU-UHFFFAOYSA-N
MW490.43 g/mol
LogP2.71
Rot. Bonds12

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

N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111942058) has the molecular formula C19H35IN6O and a molecular weight of 490.43 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111942058
Molecular FormulaC19H35IN6O
Molecular Weight490.43 g/mol
Exact Mass490.19
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C19H34N6O.HI/c1-4-20-19(24-16-12-18(26)25(5-2)6-3)23-15-10-9-14-22-17-11-7-8-13-21-17;/h7-8,11,13H,4-6,9-10,12,14-16H2,1-3H3,(H,21,22)(H2,20,23,24);1H
InChIKeyLWEIZZDBVHZPRU-UHFFFAOYSA-N
XLogP2.71
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 52.71
H-Bond Donors ≤ 53
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-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110978732
1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110966441
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111208311
N,N-diethyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129261
N,N-diethyl-3-[[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942326
3-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942064
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942020
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111278139
N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942170
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
3-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942216
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942021

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111942058) is N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCCCNc1ccccn1)NCCC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is LWEIZZDBVHZPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O.HI/c1-4-20-19(24-16-12-18(26)25(5-2)6-3)23-15-10-9-14-22-17-11-7-8-13-21-17;/h7-8,11,13H,4-6,9-10,12,14-16H2,1-3H3,(H,21,22)(H2,20,23,24);1H.
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 2.71, 12 rotatable bonds, 3 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-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111942058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).