N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

C22H38IN5O2 — CID 111320311

IUPACN-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C22H37N5O2.HI/c1-6-23-21(25-16-22(3,4)27-12-8-7-9-13-27)24-15-18-10-11-20(29-5)19(14-18)26-17(2)28;/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H,26,28)(H2,23,24,25);1H
InChIKeyGOXXYIHHLYFSTN-UHFFFAOYSA-N
MW531.48 g/mol
LogP3.59
Rot. Bonds8

About N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (PubChem CID 111320311) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
PubChem CID111320311
Molecular FormulaC22H38IN5O2
Molecular Weight531.48 g/mol
Exact Mass531.21
IUPAC NameN-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C22H37N5O2.HI/c1-6-23-21(25-16-22(3,4)27-12-8-7-9-13-27)24-15-18-10-11-20(29-5)19(14-18)26-17(2)28;/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H,26,28)(H2,23,24,25);1H
InChIKeyGOXXYIHHLYFSTN-UHFFFAOYSA-N
XLogP3.59
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-methoxy-5-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111320055
N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 110956087
N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 109420161
N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111303970
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320397
N-[5-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111636780
4-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111320298
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320167
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320270
N-[5-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111397827
N-[5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111899734
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320168

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The IUPAC name of N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (CID 111320311) is N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The canonical SMILES for N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The InChIKey is GOXXYIHHLYFSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-6-23-21(25-16-22(3,4)27-12-8-7-9-13-27)24-15-18-10-11-20(29-5)19(14-18)26-17(2)28;/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is sourced from PubChem (CID 111320311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).