2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

C21H37FIN5O — CID 110998098

IUPAC2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC(Cc1ccc(F)cc1)C(N)=O.I
InChIInChI=1S/C21H36FN5O.HI/c1-5-27(6-2)13-7-8-16(3)26-21(24-4)25-15-18(20(23)28)14-17-9-11-19(22)12-10-17;/h9-12,16,18H,5-8,13-15H2,1-4H3,(H2,23,28)(H2,24,25,26);1H
InChIKeyCPYOJONNIWEXDL-UHFFFAOYSA-N
MW521.46 g/mol
LogP2.76
Rot. Bonds12

About 2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (PubChem CID 110998098) has the molecular formula C21H37FIN5O and a molecular weight of 521.46 g/mol. Its IUPAC name is 2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
PubChem CID110998098
Molecular FormulaC21H37FIN5O
Molecular Weight521.46 g/mol
Exact Mass521.20
IUPAC Name2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC(Cc1ccc(F)cc1)C(N)=O.I
InChIInChI=1S/C21H36FN5O.HI/c1-5-27(6-2)13-7-8-16(3)26-21(24-4)25-15-18(20(23)28)14-17-9-11-19(22)12-10-17;/h9-12,16,18H,5-8,13-15H2,1-4H3,(H2,23,28)(H2,24,25,26);1H
InChIKeyCPYOJONNIWEXDL-UHFFFAOYSA-N
XLogP2.76
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.46
LogP ≤ 52.76
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

5-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908063
2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111677762
4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
2-[(4-fluorophenyl)methyl]-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111650941
1-[(3-chloro-4-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111000154
2-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111868264
2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111298194
2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110998658
2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 109443314
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326531
N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110998462

Frequently Asked Questions

What is the IUPAC name of 2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The IUPAC name of 2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (CID 110998098) is 2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.
What is the SMILES notation for 2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The canonical SMILES for 2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCC(Cc1ccc(F)cc1)C(N)=O.I.
What is the InChIKey of 2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The InChIKey is CPYOJONNIWEXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5O.HI/c1-5-27(6-2)13-7-8-16(3)26-21(24-4)25-15-18(20(23)28)14-17-9-11-19(22)12-10-17;/h9-12,16,18H,5-8,13-15H2,1-4H3,(H2,23,28)(H2,24,25,26);1H.
What are the key properties of 2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide has a molecular weight of 521.46 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is sourced from PubChem (CID 110998098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).