N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide

C22H38IN5O2 — CID 111320941

IUPACN-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCCCNC(=O)c1cccc(O)c1.I
InChIInChI=1S/C22H37N5O2.HI/c1-4-23-21(26-17-22(2,3)27-14-6-5-7-15-27)25-13-9-12-24-20(29)18-10-8-11-19(28)16-18;/h8,10-11,16,28H,4-7,9,12-15,17H2,1-3H3,(H,24,29)(H2,23,25,26);1H
InChIKeyIRIOICJBMUUXNQ-UHFFFAOYSA-N
MW531.48 g/mol
LogP2.95
Rot. Bonds9

About N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide

N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide (PubChem CID 111320941) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide
PubChem CID111320941
Molecular FormulaC22H38IN5O2
Molecular Weight531.48 g/mol
Exact Mass531.21
IUPAC NameN-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCCCNC(=O)c1cccc(O)c1.I
InChIInChI=1S/C22H37N5O2.HI/c1-4-23-21(26-17-22(2,3)27-14-6-5-7-15-27)25-13-9-12-24-20(29)18-10-8-11-19(28)16-18;/h8,10-11,16,28H,4-7,9,12-15,17H2,1-3H3,(H,24,29)(H2,23,25,26);1H
InChIKeyIRIOICJBMUUXNQ-UHFFFAOYSA-N
XLogP2.95
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 52.95
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

N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111227376
N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111775011
N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111150111
N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111176116
4-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111313263
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320386
2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111314573
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111321005
N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
CID 111320742
N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111313718
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111321120
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320348

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide (CID 111320941) is N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide is CCN/C(=N\CC(C)(C)N1CCCCC1)NCCCNC(=O)c1cccc(O)c1.I.
What is the InChIKey of N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide?
The InChIKey is IRIOICJBMUUXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-4-23-21(26-17-22(2,3)27-14-6-5-7-15-27)25-13-9-12-24-20(29)18-10-8-11-19(28)16-18;/h8,10-11,16,28H,4-7,9,12-15,17H2,1-3H3,(H,24,29)(H2,23,25,26);1H.
What are the key properties of N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide?
N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 2.95, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111320941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).