N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C21H36IN5O2 — CID 111009032

IUPACN-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCCCC1)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-22-21(23-12-11-20(27)25-17-8-3-2-4-9-17)24-16-18(19-10-7-15-28-19)26-13-5-6-14-26;/h7,10,15,17-18H,2-6,8-9,11-14,16H2,1H3,(H,25,27)(H2,22,23,24);1H
InChIKeyMUUGGZSNGHVYBE-UHFFFAOYSA-N
MW517.46 g/mol
LogP3.04
Rot. Bonds8

About N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111009032) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111009032
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC NameN-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCCCC1)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-22-21(23-12-11-20(27)25-17-8-3-2-4-9-17)24-16-18(19-10-7-15-28-19)26-13-5-6-14-26;/h7,10,15,17-18H,2-6,8-9,11-14,16H2,1H3,(H,25,27)(H2,22,23,24);1H
InChIKeyMUUGGZSNGHVYBE-UHFFFAOYSA-N
XLogP3.04
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111304300
3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111007840
cyclopentyl 4-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111826980
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-(2,2-dicyclopropylethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111499884
1-(2-ethylsulfonylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111303767
N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111008135
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111009068
2-[[(cyclopentylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841034
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111568786
N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111008126

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111009032) is N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)NC1CCCCC1)NCC(c1ccco1)N1CCCC1.I.
What is the InChIKey of N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is MUUGGZSNGHVYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-22-21(23-12-11-20(27)25-17-8-3-2-4-9-17)24-16-18(19-10-7-15-28-19)26-13-5-6-14-26;/h7,10,15,17-18H,2-6,8-9,11-14,16H2,1H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111009032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).