N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide

C24H34IN5O — CID 111909580

IUPACN-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C24H33N5O.HI/c1-3-25-24(27-21-15-16-29(19-21)22-13-9-6-10-14-22)26-17-23(30)28(4-2)18-20-11-7-5-8-12-20;/h5-14,21H,3-4,15-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyBXMZSGLOGINDRK-UHFFFAOYSA-N
MW535.47 g/mol
LogP3.49
Rot. Bonds8

About N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide

N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111909580) has the molecular formula C24H34IN5O and a molecular weight of 535.47 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
PubChem CID111909580
Molecular FormulaC24H34IN5O
Molecular Weight535.47 g/mol
Exact Mass535.18
IUPAC NameN-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C24H33N5O.HI/c1-3-25-24(27-21-15-16-29(19-21)22-13-9-6-10-14-22)26-17-23(30)28(4-2)18-20-11-7-5-8-12-20;/h5-14,21H,3-4,15-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyBXMZSGLOGINDRK-UHFFFAOYSA-N
XLogP3.49
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
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

N-benzyl-N-ethyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111318775
N,N-diethyl-3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propanamide
CID 111910441
N-benzyl-2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110957199
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110040250
N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111909552
N-tert-butyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111908802
N-benzyl-2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111923768
N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide
CID 110040251
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910714
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]acetamide
CID 111909163

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide (CID 111909580) is N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is BXMZSGLOGINDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.HI/c1-3-25-24(27-21-15-16-29(19-21)22-13-9-6-10-14-22)26-17-23(30)28(4-2)18-20-11-7-5-8-12-20;/h5-14,21H,3-4,15-19H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide?
N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111909580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).