N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide

C22H31IN6O — CID 110048990

IUPACN,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCC(N/C(=N\CC(=O)N(C)C)NC1CCN(c2ccccn2)C1)c1ccccc1.I
InChIInChI=1S/C22H30N6O.HI/c1-17(18-9-5-4-6-10-18)25-22(24-15-21(29)27(2)3)26-19-12-14-28(16-19)20-11-7-8-13-23-20;/h4-11,13,17,19H,12,14-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyXOGDJRQOVQDNRD-UHFFFAOYSA-N
MW522.44 g/mol
LogP2.66
Rot. Bonds6

About N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110048990) has the molecular formula C22H31IN6O and a molecular weight of 522.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
PubChem CID110048990
Molecular FormulaC22H31IN6O
Molecular Weight522.44 g/mol
Exact Mass522.16
IUPAC NameN,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCC(N/C(=N\CC(=O)N(C)C)NC1CCN(c2ccccn2)C1)c1ccccc1.I
InChIInChI=1S/C22H30N6O.HI/c1-17(18-9-5-4-6-10-18)25-22(24-15-21(29)27(2)3)26-19-12-14-28(16-19)20-11-7-8-13-23-20;/h4-11,13,17,19H,12,14-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyXOGDJRQOVQDNRD-UHFFFAOYSA-N
XLogP2.66
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 52.66
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'}

Analyze N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048992
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038875
N,N-dimethyl-2-[[[(1-pyridin-2-ylpyrrolidin-3-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110049030
N,N-dimethyl-2-[[(1-phenylethylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]acetamide
CID 110040982
N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110041117
N,N-dimethyl-2-[[(1-phenylethylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110042381
2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039236
N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038944
N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041791
2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041413
2-[[(cyclopentylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040928
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110040250

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide (CID 110048990) is N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide is CC(N/C(=N\CC(=O)N(C)C)NC1CCN(c2ccccn2)C1)c1ccccc1.I.
What is the InChIKey of N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is XOGDJRQOVQDNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.HI/c1-17(18-9-5-4-6-10-18)25-22(24-15-21(29)27(2)3)26-19-12-14-28(16-19)20-11-7-8-13-23-20;/h4-11,13,17,19H,12,14-16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110048990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).