1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C20H38IN5O2 — CID 111571774

IUPAC1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCCCC1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C20H37N5O2.HI/c1-21-19(22-14-11-17(26)24-16-9-5-4-6-10-16)23-15-20(12-7-8-13-20)18(27)25(2)3;/h16H,4-15H2,1-3H3,(H,24,26)(H2,21,22,23);1H
InChIKeyAJAFIXIYOBZNTR-UHFFFAOYSA-N
MW507.46 g/mol
LogP2.26
Rot. Bonds7

About 1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111571774) has the molecular formula C20H38IN5O2 and a molecular weight of 507.46 g/mol. Its IUPAC name is 1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111571774
Molecular FormulaC20H38IN5O2
Molecular Weight507.46 g/mol
Exact Mass507.21
IUPAC Name1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCCCC1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C20H37N5O2.HI/c1-21-19(22-14-11-17(26)24-16-9-5-4-6-10-16)23-15-20(12-7-8-13-20)18(27)25(2)3;/h16H,4-15H2,1-3H3,(H,24,26)(H2,21,22,23);1H
InChIKeyAJAFIXIYOBZNTR-UHFFFAOYSA-N
XLogP2.26
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

N,N-dimethyl-1-[[[N'-methyl-N-[3-oxo-3-(propylamino)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569444
1-[[[N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571562
1-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571750
N-cyclohexyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111226709
N,N-dimethyl-1-[[[N'-methyl-N-[(1-methylcyclopropyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 119161669
1-[[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570372
1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569576
1-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569570
N-cyclohexyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110983081
N,N-dimethyl-1-[[(N'-methyl-N-prop-2-ynylcarbamimidoyl)amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570750
N-cyclopentyl-3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111124554
1-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570464

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111571774) is 1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is C/N=C(/NCCC(=O)NC1CCCCC1)NCC1(C(=O)N(C)C)CCCC1.I.
What is the InChIKey of 1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is AJAFIXIYOBZNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2.HI/c1-21-19(22-14-11-17(26)24-16-9-5-4-6-10-16)23-15-20(12-7-8-13-20)18(27)25(2)3;/h16H,4-15H2,1-3H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of 1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111571774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).