3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

C22H32IN5O2 — CID 111274976

IUPAC3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C22H31N5O2.HI/c1-5-23-22(27(4)16-18-8-10-19(11-9-18)29-6-2)24-14-13-21(28)26-20-12-7-17(3)15-25-20;/h7-12,15H,5-6,13-14,16H2,1-4H3,(H,23,24)(H,25,26,28);1H
InChIKeyUQSJDENEQLULFA-UHFFFAOYSA-N
MW525.44 g/mol
LogP3.83
Rot. Bonds9

About 3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111274976) has the molecular formula C22H32IN5O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is 3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111274976
Molecular FormulaC22H32IN5O2
Molecular Weight525.44 g/mol
Exact Mass525.16
IUPAC Name3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C22H31N5O2.HI/c1-5-23-22(27(4)16-18-8-10-19(11-9-18)29-6-2)24-14-13-21(28)26-20-12-7-17(3)15-25-20;/h7-12,15H,5-6,13-14,16H2,1-4H3,(H,23,24)(H,25,26,28);1H
InChIKeyUQSJDENEQLULFA-UHFFFAOYSA-N
XLogP3.83
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
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

3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111286921
ethyl 4-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butanoate
CID 111275379
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275154
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111275416
3-[bis(ethylamino)methylideneamino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110927806
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine
CID 111275155
2-[4-(diethylamino)butyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111275360
4-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111275206
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111514027
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
CID 111275675
methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate;hydroiodide
CID 111288874
3-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111126583

Frequently Asked Questions

What is the IUPAC name of 3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111274976) is 3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is CCN/C(=N\CCC(=O)Nc1ccc(C)cn1)N(C)Cc1ccc(OCC)cc1.I.
What is the InChIKey of 3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is UQSJDENEQLULFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.HI/c1-5-23-22(27(4)16-18-8-10-19(11-9-18)29-6-2)24-14-13-21(28)26-20-12-7-17(3)15-25-20;/h7-12,15H,5-6,13-14,16H2,1-4H3,(H,23,24)(H,25,26,28);1H.
What are the key properties of 3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111274976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).