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

C21H27ClIN5O2 — CID 111293574

IUPACN-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C21H26ClN5O2.HI/c1-3-24-21(27(2)14-16-6-10-18(22)11-7-16)26-12-15-4-8-17(9-5-15)20(29)25-13-19(23)28;/h4-11H,3,12-14H2,1-2H3,(H2,23,28)(H,24,26)(H,25,29);1H
InChIKeySYHFHBPZLLOJIB-UHFFFAOYSA-N
MW543.84 g/mol
LogP2.77
Rot. Bonds8

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

N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111293574) has the molecular formula C21H27ClIN5O2 and a molecular weight of 543.84 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111293574
Molecular FormulaC21H27ClIN5O2
Molecular Weight543.84 g/mol
Exact Mass543.09
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C21H26ClN5O2.HI/c1-3-24-21(27(2)14-16-6-10-18(22)11-7-16)26-12-15-4-8-17(9-5-15)20(29)25-13-19(23)28;/h4-11H,3,12-14H2,1-2H3,(H2,23,28)(H,24,26)(H,25,29);1H
InChIKeySYHFHBPZLLOJIB-UHFFFAOYSA-N
XLogP2.77
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.84
LogP ≤ 52.77
H-Bond Donors ≤ 53
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

4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111282946
N-(2-amino-2-oxoethyl)-4-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111296249
4-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111289196
2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984216
3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111293928
4-[[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]methyl]benzamide
CID 111298979
4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111299778
N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111680813
4-[[[amino(diethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048573
4-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 110950330
4-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111275206
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111293672

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111293574) is N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)N(C)Cc1ccc(Cl)cc1.I.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is SYHFHBPZLLOJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2.HI/c1-3-24-21(27(2)14-16-6-10-18(22)11-7-16)26-12-15-4-8-17(9-5-15)20(29)25-13-19(23)28;/h4-11H,3,12-14H2,1-2H3,(H2,23,28)(H,24,26)(H,25,29);1H.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 543.84 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111293574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).