1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C20H31FIN5O2 — CID 111570612

IUPAC1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C20H30FN5O2.HI/c1-4-22-19(23-13-17(27)25-16-9-7-15(21)8-10-16)24-14-20(11-5-6-12-20)18(28)26(2)3;/h7-10H,4-6,11-14H2,1-3H3,(H,25,27)(H2,22,23,24);1H
InChIKeyNJSKHKQSRMOTSF-UHFFFAOYSA-N
MW519.40 g/mol
LogP2.59
Rot. Bonds7

About 1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111570612) has the molecular formula C20H31FIN5O2 and a molecular weight of 519.40 g/mol. Its IUPAC name is 1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111570612
Molecular FormulaC20H31FIN5O2
Molecular Weight519.40 g/mol
Exact Mass519.15
IUPAC Name1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C20H30FN5O2.HI/c1-4-22-19(23-13-17(27)25-16-9-7-15(21)8-10-16)24-14-20(11-5-6-12-20)18(28)26(2)3;/h7-10H,4-6,11-14H2,1-3H3,(H,25,27)(H2,22,23,24);1H
InChIKeyNJSKHKQSRMOTSF-UHFFFAOYSA-N
XLogP2.59
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 52.59
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

1-[[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570221
1-[[[N-ethyl-N'-[2-oxo-2-(pyridin-3-ylamino)ethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569771
1-[[[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569735
1-[[[ethylamino-[[1-(4-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570935
1-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571288
2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 110981151
1-[[[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571042
1-[[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570262
2-[[ethylamino-[[1-(4-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111366128
1-[[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571632
2-[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111678331
1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570098

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111570612) is 1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC1(C(=O)N(C)C)CCCC1.I.
What is the InChIKey of 1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is NJSKHKQSRMOTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O2.HI/c1-4-22-19(23-13-17(27)25-16-9-7-15(21)8-10-16)24-14-20(11-5-6-12-20)18(28)26(2)3;/h7-10H,4-6,11-14H2,1-3H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of 1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 519.40 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111570612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).