2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C25H35IN4O2 — CID 110039840

IUPAC2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)N2CCC(Cc3ccccc3)C2)cc1.I
InChIInChI=1S/C25H34N4O2.HI/c1-28(2)24(30)18-27-25(26-15-13-20-9-11-23(31-3)12-10-20)29-16-14-22(19-29)17-21-7-5-4-6-8-21;/h4-12,22H,13-19H2,1-3H3,(H,26,27);1H
InChIKeyQGIBZFZJXSQCNY-UHFFFAOYSA-N
MW550.49 g/mol
LogP3.45
Rot. Bonds8

About 2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110039840) has the molecular formula C25H35IN4O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110039840
Molecular FormulaC25H35IN4O2
Molecular Weight550.49 g/mol
Exact Mass550.18
IUPAC Name2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)N2CCC(Cc3ccccc3)C2)cc1.I
InChIInChI=1S/C25H34N4O2.HI/c1-28(2)24(30)18-27-25(26-15-13-20-9-11-23(31-3)12-10-20)29-16-14-22(19-29)17-21-7-5-4-6-8-21;/h4-12,22H,13-19H2,1-3H3,(H,26,27);1H
InChIKeyQGIBZFZJXSQCNY-UHFFFAOYSA-N
XLogP3.45
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[2-[[5-[(4-Ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11951384
6-[(2-Aminoethyl)amino]-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
CID 25138121
Dyn A(H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-Arg-Pro-Lys)-NH2
CID 44369919
6-{[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]amino}-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
CID 25138122
(3S,6S)-7-(3-cyclohexylpropyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
CID 10893958
1-(2-(1-(4-Methoxybenzyl)-5-(4-methoxyphenethyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950138
3-cyclohexyl-N-[2-[(3R,6S)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]propanamide
CID 16195650
(E)-N-[2-[(3S,6S)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide
CID 16195651
3-cyclohexyl-N-[2-[(3S,6S)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]propanamide
CID 16195652
3-cyclohexyl-N-[(2S)-1-[(3S,6S)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]propanamide
CID 16195677
(E)-N-[2-[(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-2-methylbut-2-enamide
CID 16195683
3-cyclohexyl-N-[2-[(3S,6S)-6-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]propanamide
CID 16195691

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110039840) is 2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(CCN/C(=N/CC(=O)N(C)C)N2CCC(Cc3ccccc3)C2)cc1.I.
What is the InChIKey of 2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QGIBZFZJXSQCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2.HI/c1-28(2)24(30)18-27-25(26-15-13-20-9-11-23(31-3)12-10-20)29-16-14-22(19-29)17-21-7-5-4-6-8-21;/h4-12,22H,13-19H2,1-3H3,(H,26,27);1H.
What are the key properties of 2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110039840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).