3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

C23H33IN6O2 — CID 111242526

IUPAC3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C23H32N6O2.HI/c1-4-24-23(25-12-11-22(30)27-21-10-5-18(2)17-26-21)29-15-13-28(14-16-29)19-6-8-20(31-3)9-7-19;/h5-10,17H,4,11-16H2,1-3H3,(H,24,25)(H,26,27,30);1H
InChIKeyBNVUZDWPIMBLHK-UHFFFAOYSA-N
MW552.46 g/mol
LogP3.13
Rot. Bonds7

About 3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111242526) has the molecular formula C23H33IN6O2 and a molecular weight of 552.46 g/mol. Its IUPAC name is 3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111242526
Molecular FormulaC23H33IN6O2
Molecular Weight552.46 g/mol
Exact Mass552.17
IUPAC Name3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C23H32N6O2.HI/c1-4-24-23(25-12-11-22(30)27-21-10-5-18(2)17-26-21)29-15-13-28(14-16-29)19-6-8-20(31-3)9-7-19;/h5-10,17H,4,11-16H2,1-3H3,(H,24,25)(H,26,27,30);1H
InChIKeyBNVUZDWPIMBLHK-UHFFFAOYSA-N
XLogP3.13
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111732167
3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111269090
3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111145575
methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111242065
3-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111748218
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111725560
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111243358
N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111242733
3-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 109453216
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111242080

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111242526) is 3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is CCN/C(=N\CCC(=O)Nc1ccc(C)cn1)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of 3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is BNVUZDWPIMBLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2.HI/c1-4-24-23(25-12-11-22(30)27-21-10-5-18(2)17-26-21)29-15-13-28(14-16-29)19-6-8-20(31-3)9-7-19;/h5-10,17H,4,11-16H2,1-3H3,(H,24,25)(H,26,27,30);1H.
What are the key properties of 3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111242526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).