1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide

C24H42IN5O2 — CID 111641243

IUPAC1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C24H41N5O2.HI/c1-4-26-24(28-15-11-19(2)20-7-9-22(31-3)10-8-20)27-14-5-6-16-29-17-12-21(13-18-29)23(25)30;/h7-10,19,21H,4-6,11-18H2,1-3H3,(H2,25,30)(H2,26,27,28);1H
InChIKeyJDILLLXMLNQDHL-UHFFFAOYSA-N
MW559.54 g/mol
LogP3.34
Rot. Bonds12

About 1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111641243) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111641243
Molecular FormulaC24H42IN5O2
Molecular Weight559.54 g/mol
Exact Mass559.24
IUPAC Name1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C24H41N5O2.HI/c1-4-26-24(28-15-11-19(2)20-7-9-22(31-3)10-8-20)27-14-5-6-16-29-17-12-21(13-18-29)23(25)30;/h7-10,19,21H,4-6,11-18H2,1-3H3,(H2,25,30)(H2,26,27,28);1H
InChIKeyJDILLLXMLNQDHL-UHFFFAOYSA-N
XLogP3.34
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 53.34
H-Bond Donors ≤ 53
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

1-[4-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide
CID 111170515
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111641223
1-[4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 110940018
2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641841
1-[4-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 110974061
N-cyclopropyl-2-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]acetamide
CID 111641542
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641813
tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884855
1-[4-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111349298
1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111905642
methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
CID 111641564
1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111212381

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111641243) is 1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)NCCC(C)c1ccc(OC)cc1.I.
What is the InChIKey of 1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is JDILLLXMLNQDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-4-26-24(28-15-11-19(2)20-7-9-22(31-3)10-8-20)27-14-5-6-16-29-17-12-21(13-18-29)23(25)30;/h7-10,19,21H,4-6,11-18H2,1-3H3,(H2,25,30)(H2,26,27,28);1H.
What are the key properties of 1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 3.34, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111641243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).