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

C19H33FIN5O — CID 110998658

IUPAC2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC(=O)Nc1cccc(F)c1.I
InChIInChI=1S/C19H32FN5O.HI/c1-5-25(6-2)12-8-9-15(3)23-19(21-4)22-14-18(26)24-17-11-7-10-16(20)13-17;/h7,10-11,13,15H,5-6,8-9,12,14H2,1-4H3,(H,24,26)(H2,21,22,23);1H
InChIKeyJWUAGPGCRLLPBG-UHFFFAOYSA-N
MW493.41 g/mol
LogP3.06
Rot. Bonds10

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

2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 110998658) has the molecular formula C19H33FIN5O and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID110998658
Molecular FormulaC19H33FIN5O
Molecular Weight493.41 g/mol
Exact Mass493.17
IUPAC Name2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC(=O)Nc1cccc(F)c1.I
InChIInChI=1S/C19H32FN5O.HI/c1-5-25(6-2)12-8-9-15(3)23-19(21-4)22-14-18(26)24-17-11-7-10-16(20)13-17;/h7,10-11,13,15H,5-6,8-9,12,14H2,1-4H3,(H,24,26)(H2,21,22,23);1H
InChIKeyJWUAGPGCRLLPBG-UHFFFAOYSA-N
XLogP3.06
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.06
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

2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110998660
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948718
N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110977956
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide
CID 111150888
N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111000222
N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110981152
2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965527
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111343175
N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111000192
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 110997915
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111240744
N-(4-chlorophenyl)-4-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 110998640

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (CID 110998658) is 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCC(=O)Nc1cccc(F)c1.I.
What is the InChIKey of 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is JWUAGPGCRLLPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN5O.HI/c1-5-25(6-2)12-8-9-15(3)23-19(21-4)22-14-18(26)24-17-11-7-10-16(20)13-17;/h7,10-11,13,15H,5-6,8-9,12,14H2,1-4H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 493.41 g/mol, XLogP of 3.06, 10 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]-N-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 110998658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).