2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide

C18H37IN6O2 — CID 111990748

IUPAC2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESCCCNC(=O)CN1CCC(N/C(=N/C)NCCNC(=O)C(C)C)CC1.I
InChIInChI=1S/C18H36N6O2.HI/c1-5-8-20-16(25)13-24-11-6-15(7-12-24)23-18(19-4)22-10-9-21-17(26)14(2)3;/h14-15H,5-13H2,1-4H3,(H,20,25)(H,21,26)(H2,19,22,23);1H
InChIKeyNKBPBOCZJNHUTG-UHFFFAOYSA-N
MW496.44 g/mol
LogP0.53
Rot. Bonds9

About 2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide

2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 111990748) has the molecular formula C18H37IN6O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
PubChem CID111990748
Molecular FormulaC18H37IN6O2
Molecular Weight496.44 g/mol
Exact Mass496.20
IUPAC Name2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESCCCNC(=O)CN1CCC(N/C(=N/C)NCCNC(=O)C(C)C)CC1.I
InChIInChI=1S/C18H36N6O2.HI/c1-5-8-20-16(25)13-24-11-6-15(7-12-24)23-18(19-4)22-10-9-21-17(26)14(2)3;/h14-15H,5-13H2,1-4H3,(H,20,25)(H,21,26)(H2,19,22,23);1H
InChIKeyNKBPBOCZJNHUTG-UHFFFAOYSA-N
XLogP0.53
TPSA97.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 50.53
H-Bond Donors ≤ 54
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

2-[4-[[N'-methyl-N-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111978071
tert-butyl N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394290
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360
3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111316687
2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111978061
2-methyl-3-(methylamino)-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]propanamide
CID 119853535
2-methyl-3-(methylamino)-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]propanamide;dihydrochloride
CID 119853534
2-[4-[[N-ethyl-N'-(2-hydroxyethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111990760
2-[4-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111992764
N-[2-[[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111989722
2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111992753
2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111990775

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide (CID 111990748) is 2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide is CCCNC(=O)CN1CCC(N/C(=N/C)NCCNC(=O)C(C)C)CC1.I.
What is the InChIKey of 2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The InChIKey is NKBPBOCZJNHUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O2.HI/c1-5-8-20-16(25)13-24-11-6-15(7-12-24)23-18(19-4)22-10-9-21-17(26)14(2)3;/h14-15H,5-13H2,1-4H3,(H,20,25)(H,21,26)(H2,19,22,23);1H.
What are the key properties of 2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[N'-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 111990748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).