N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide

C16H27IN4O2 — CID 111227376

IUPACN-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide
SMILESCCC/N=C(\NCC)NCCCNC(=O)c1cccc(O)c1.I
InChIInChI=1S/C16H26N4O2.HI/c1-3-9-19-16(17-4-2)20-11-6-10-18-15(22)13-7-5-8-14(21)12-13;/h5,7-8,12,21H,3-4,6,9-11H2,1-2H3,(H,18,22)(H2,17,19,20);1H
InChIKeyMIDDAXOOAQWJNX-UHFFFAOYSA-N
MW434.32 g/mol
LogP2.10
Rot. Bonds8

About N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide

N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide (PubChem CID 111227376) has the molecular formula C16H27IN4O2 and a molecular weight of 434.32 g/mol. Its IUPAC name is N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide
PubChem CID111227376
Molecular FormulaC16H27IN4O2
Molecular Weight434.32 g/mol
Exact Mass434.12
IUPAC NameN-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide
SMILESCCC/N=C(\NCC)NCCCNC(=O)c1cccc(O)c1.I
InChIInChI=1S/C16H26N4O2.HI/c1-3-9-19-16(17-4-2)20-11-6-10-18-15(22)13-7-5-8-14(21)12-13;/h5,7-8,12,21H,3-4,6,9-11H2,1-2H3,(H,18,22)(H2,17,19,20);1H
InChIKeyMIDDAXOOAQWJNX-UHFFFAOYSA-N
XLogP2.10
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[[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
N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111320941
N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide
CID 110949210
N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111018688
3-hydroxy-N-octylbenzamide
CID 115568584
N-[3-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]propyl]-3-hydroxybenzamide
CID 111389251
N-ethyl-3-hydroxybenzamide
CID 13175248
N-[2-[bis(ethylamino)methylideneamino]ethyl]-3-methylbenzamide
CID 110917968
N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111238796
4-bromo-N-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]benzamide
CID 111225655
N-[3-[[ethylamino-(4-methylpentylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111943664

Frequently Asked Questions

What is the IUPAC name of N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide (CID 111227376) is N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide is CCC/N=C(\NCC)NCCCNC(=O)c1cccc(O)c1.I.
What is the InChIKey of N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide?
The InChIKey is MIDDAXOOAQWJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.HI/c1-3-9-19-16(17-4-2)20-11-6-10-18-15(22)13-7-5-8-14(21)12-13;/h5,7-8,12,21H,3-4,6,9-11H2,1-2H3,(H,18,22)(H2,17,19,20);1H.
What are the key properties of N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide?
N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide has a molecular weight of 434.32 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111227376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).