N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C21H34IN5O2 — CID 111946668

IUPACN-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCC1CCCC1.I
InChIInChI=1S/C21H33N5O2.HI/c1-2-23-21(24-13-5-8-16-6-3-4-7-16)26-14-17-9-11-18(12-10-17)20(28)25-15-19(22)27;/h9-12,16H,2-8,13-15H2,1H3,(H2,22,27)(H,25,28)(H2,23,24,26);1H
InChIKeyPOFFHYVIWZFXFM-UHFFFAOYSA-N
MW515.44 g/mol
LogP2.55
Rot. Bonds10

About N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111946668) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111946668
Molecular FormulaC21H34IN5O2
Molecular Weight515.44 g/mol
Exact Mass515.18
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCC1CCCC1.I
InChIInChI=1S/C21H33N5O2.HI/c1-2-23-21(24-13-5-8-16-6-3-4-7-16)26-14-17-9-11-18(12-10-17)20(28)25-15-19(22)27;/h9-12,16H,2-8,13-15H2,1H3,(H2,22,27)(H,25,28)(H2,23,24,26);1H
InChIKeyPOFFHYVIWZFXFM-UHFFFAOYSA-N
XLogP2.55
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[(3-cyclopentylpropylamino)-(ethylamino)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-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111944699
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942877
N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 110987686
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111407737
N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111892130
1-(3-cyclohexylpropyl)-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111947471
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(7-methyloctylamino)methylidene]amino]methyl]benzamide
CID 111204634
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111135458
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111400841
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138693
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111961904
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide
CID 111549644

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111946668) is N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCC1CCCC1.I.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is POFFHYVIWZFXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-2-23-21(24-13-5-8-16-6-3-4-7-16)26-14-17-9-11-18(12-10-17)20(28)25-15-19(22)27;/h9-12,16H,2-8,13-15H2,1H3,(H2,22,27)(H,25,28)(H2,23,24,26);1H.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 2.55, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111946668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).