N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide

C21H38IN5O2 — CID 110998526

IUPACN-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(O)cc1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C21H37N5O2.HI/c1-5-22-21(25-17(4)9-8-16-26(6-2)7-3)24-15-14-23-20(28)18-10-12-19(27)13-11-18;/h10-13,17,27H,5-9,14-16H2,1-4H3,(H,23,28)(H2,22,24,25);1H
InChIKeyBKGNGMGMIPYUQH-UHFFFAOYSA-N
MW519.47 g/mol
LogP2.81
Rot. Bonds12

About N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide

N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide (PubChem CID 110998526) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
PubChem CID110998526
Molecular FormulaC21H38IN5O2
Molecular Weight519.47 g/mol
Exact Mass519.21
IUPAC NameN-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(O)cc1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C21H37N5O2.HI/c1-5-22-21(25-17(4)9-8-16-26(6-2)7-3)24-15-14-23-20(28)18-10-12-19(27)13-11-18;/h10-13,17,27H,5-9,14-16H2,1-4H3,(H,23,28)(H2,22,24,25);1H
InChIKeyBKGNGMGMIPYUQH-UHFFFAOYSA-N
XLogP2.81
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 110997589
2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide
CID 110999053
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 110999019
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
N-[3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111771444
N-[2-[[ethylamino-(1-naphthalen-1-ylethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111330303
2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 110999539
N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111125900
N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110998462
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110944024
N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111324079
1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111759730

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide (CID 110998526) is N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccc(O)cc1)NC(C)CCCN(CC)CC.I.
What is the InChIKey of N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
The InChIKey is BKGNGMGMIPYUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-5-22-21(25-17(4)9-8-16-26(6-2)7-3)24-15-14-23-20(28)18-10-12-19(27)13-11-18;/h10-13,17,27H,5-9,14-16H2,1-4H3,(H,23,28)(H2,22,24,25);1H.
What are the key properties of N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide?
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 2.81, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 110998526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).