N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide

C21H36IN5O2 — CID 111018688

IUPACN-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCCNC(=O)c2cccc(O)c2)NCC)CC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-3-13-26-14-9-18(10-15-26)25-21(22-4-2)24-12-6-11-23-20(28)17-7-5-8-19(27)16-17;/h5,7-8,16,18,27H,3-4,6,9-15H2,1-2H3,(H,23,28)(H2,22,24,25);1H
InChIKeyPKVFRAZWZKWUSZ-UHFFFAOYSA-N
MW517.46 g/mol
LogP2.56
Rot. Bonds9

About N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide

N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide (PubChem CID 111018688) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
PubChem CID111018688
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC NameN-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCCNC(=O)c2cccc(O)c2)NCC)CC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-3-13-26-14-9-18(10-15-26)25-21(22-4-2)24-12-6-11-23-20(28)17-7-5-8-19(27)16-17;/h5,7-8,16,18,27H,3-4,6,9-15H2,1-2H3,(H,23,28)(H2,22,24,25);1H
InChIKeyPKVFRAZWZKWUSZ-UHFFFAOYSA-N
XLogP2.56
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 52.56
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

3-hydroxy-N-(1-propylpiperidin-4-yl)benzamide
CID 60664742
N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]-3-methoxybenzamide
CID 111017805
N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111150111
3-bromo-N-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]benzamide
CID 110988762
N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111227376
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791654
1-ethyl-2-(3-phenoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018552
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110988293
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414
N-[3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-3-hydroxybenzamide
CID 111144304
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 110992709

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide (CID 111018688) is N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide is CCCN1CCC(N/C(=N/CCCNC(=O)c2cccc(O)c2)NCC)CC1.I.
What is the InChIKey of N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide?
The InChIKey is PKVFRAZWZKWUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-3-13-26-14-9-18(10-15-26)25-21(22-4-2)24-12-6-11-23-20(28)17-7-5-8-19(27)16-17;/h5,7-8,16,18,27H,3-4,6,9-15H2,1-2H3,(H,23,28)(H2,22,24,25);1H.
What are the key properties of N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide?
N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.56, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111018688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).