N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide

C23H35IN8O — CID 111207905

IUPACN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C23H34N8O.HI/c1-4-24-22(30-13-15-31(16-14-30)23-26-9-6-10-27-23)28-18-19-7-5-8-20(17-19)21(32)25-11-12-29(2)3;/h5-10,17H,4,11-16,18H2,1-3H3,(H,24,28)(H,25,32);1H
InChIKeyNGGYXFTXFGBJAW-UHFFFAOYSA-N
MW566.49 g/mol
LogP1.67
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111207905) has the molecular formula C23H35IN8O and a molecular weight of 566.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111207905
Molecular FormulaC23H35IN8O
Molecular Weight566.49 g/mol
Exact Mass566.20
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C23H34N8O.HI/c1-4-24-22(30-13-15-31(16-14-30)23-26-9-6-10-27-23)28-18-19-7-5-8-20(17-19)21(32)25-11-12-29(2)3;/h5-10,17H,4,11-16,18H2,1-3H3,(H,24,28)(H,25,32);1H
InChIKeyNGGYXFTXFGBJAW-UHFFFAOYSA-N
XLogP1.67
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.49
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 110962775
N-butan-2-yl-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111206449
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205634
2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111205915
N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206794
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111734854
3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111745316
N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148264
2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983900
3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 111212019
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205295
N'-[[4-(diethylaminomethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207733

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide (CID 111207905) is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is NGGYXFTXFGBJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O.HI/c1-4-24-22(30-13-15-31(16-14-30)23-26-9-6-10-27-23)28-18-19-7-5-8-20(17-19)21(32)25-11-12-29(2)3;/h5-10,17H,4,11-16,18H2,1-3H3,(H,24,28)(H,25,32);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide?
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 566.49 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111207905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).