N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide

C20H40IN5O — CID 111324449

IUPACN-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCCNC(=O)CC1CCCC1.I
InChIInChI=1S/C20H39N5O.HI/c1-21-20(23-11-8-16-25-14-6-2-3-7-15-25)24-13-12-22-19(26)17-18-9-4-5-10-18;/h18H,2-17H2,1H3,(H,22,26)(H2,21,23,24);1H
InChIKeyWZIIQYRIDXJNRS-UHFFFAOYSA-N
MW493.48 g/mol
LogP2.73
Rot. Bonds9

About N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide

N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide (PubChem CID 111324449) has the molecular formula C20H40IN5O and a molecular weight of 493.48 g/mol. Its IUPAC name is N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
PubChem CID111324449
Molecular FormulaC20H40IN5O
Molecular Weight493.48 g/mol
Exact Mass493.23
IUPAC NameN-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCCNC(=O)CC1CCCC1.I
InChIInChI=1S/C20H39N5O.HI/c1-21-20(23-11-8-16-25-14-6-2-3-7-15-25)24-13-12-22-19(26)17-18-9-4-5-10-18;/h18H,2-17H2,1H3,(H,22,26)(H2,21,23,24);1H
InChIKeyWZIIQYRIDXJNRS-UHFFFAOYSA-N
XLogP2.73
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 52.73
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-cyclopentyl-N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]acetamide;hydroiodide
CID 111225436
2-cyclohexyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111407116
2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111394366
N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 110958342
2-cyclopentyl-N-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111392658
N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide
CID 111397998
4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111324658
2-cyclopentyl-N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111870072
2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide
CID 111628308
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-(3-piperidin-1-ylpropyl)acetamide
CID 46295224
1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110957463
2-cycloheptyl-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119393131

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide?
The IUPAC name of N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide (CID 111324449) is N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide is C/N=C(/NCCCN1CCCCCC1)NCCNC(=O)CC1CCCC1.I.
What is the InChIKey of N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide?
The InChIKey is WZIIQYRIDXJNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O.HI/c1-21-20(23-11-8-16-25-14-6-2-3-7-15-25)24-13-12-22-19(26)17-18-9-4-5-10-18;/h18H,2-17H2,1H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide?
N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide has a molecular weight of 493.48 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide is sourced from PubChem (CID 111324449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).