N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide

C22H30N6O2 — CID 111133417

IUPACN-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CCNC(=O)c1cccnc1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H30N6O2/c1-3-24-22(26-12-11-25-21(29)18-7-6-10-23-17-18)28-15-13-27(14-16-28)19-8-4-5-9-20(19)30-2/h4-10,17H,3,11-16H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyGUBMRUWYKJDEAZ-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.61
Rot. Bonds7

About N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide

N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111133417) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide
PubChem CID111133417
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC NameN-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CCNC(=O)c1cccnc1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H30N6O2/c1-3-24-22(26-12-11-25-21(29)18-7-6-10-23-17-18)28-15-13-27(14-16-28)19-8-4-5-9-20(19)30-2/h4-10,17H,3,11-16H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyGUBMRUWYKJDEAZ-UHFFFAOYSA-N
XLogP1.61
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide
CID 111132767
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111290194
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111133630
N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111268810
N-ethyl-4-(2-methoxyphenyl)-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111132845
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133433
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111133162
N-ethyl-4-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132954
N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide
CID 110961095
2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111133838
N-[2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111263280
N'-[3-(dimethylamino)propyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133312

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide (CID 111133417) is N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide is CCN/C(=N\CCNC(=O)c1cccnc1)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is GUBMRUWYKJDEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-3-24-22(26-12-11-25-21(29)18-7-6-10-23-17-18)28-15-13-27(14-16-28)19-8-4-5-9-20(19)30-2/h4-10,17H,3,11-16H2,1-2H3,(H,24,26)(H,25,29).
What are the key properties of N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111133417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).