N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide

C23H31IN6O2 — CID 110960632

IUPACN-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C23H30N6O2.HI/c1-2-25-23(29-14-12-28(13-15-29)20-6-4-3-5-7-20)27-16-18-8-10-19(11-9-18)22(31)26-17-21(24)30;/h3-11H,2,12-17H2,1H3,(H2,24,30)(H,25,27)(H,26,31);1H
InChIKeyZGQABBIPFVQSFR-UHFFFAOYSA-N
MW550.45 g/mol
LogP1.81
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 110960632) has the molecular formula C23H31IN6O2 and a molecular weight of 550.45 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID110960632
Molecular FormulaC23H31IN6O2
Molecular Weight550.45 g/mol
Exact Mass550.16
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C23H30N6O2.HI/c1-2-25-23(29-14-12-28(13-15-29)20-6-4-3-5-7-20)27-16-18-8-10-19(11-9-18)22(31)26-17-21(24)30;/h3-11H,2,12-17H2,1H3,(H2,24,30)(H,25,27)(H,26,31);1H
InChIKeyZGQABBIPFVQSFR-UHFFFAOYSA-N
XLogP1.81
TPSA103.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.45
LogP ≤ 51.81
H-Bond Donors ≤ 53
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-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;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

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148842
ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163949
methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252338
N-(2-amino-2-oxoethyl)-4-[[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110983335
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960789
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
CID 111909913
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134
N-ethyl-4-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132954
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
CID 111221135
N-ethyl-N'-[[4-(2-methoxyethylamino)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961248
N-ethyl-2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961774
N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961658

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide (CID 110960632) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is ZGQABBIPFVQSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.HI/c1-2-25-23(29-14-12-28(13-15-29)20-6-4-3-5-7-20)27-16-18-8-10-19(11-9-18)22(31)26-17-21(24)30;/h3-11H,2,12-17H2,1H3,(H2,24,30)(H,25,27)(H,26,31);1H.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide?
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 550.45 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110960632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).