[2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium

C22H28ClN4O3+ — CID 2420495

IUPAC[2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium
SMILESC[NH+](Cc1ccccc1NCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1
InChIInChI=1S/C22H27ClN4O3/c1-26(17-8-3-2-4-9-17)15-16-7-5-6-10-20(16)24-14-22(28)25-21-13-18(27(29)30)11-12-19(21)23/h5-7,10-13,17,24H,2-4,8-9,14-15H2,1H3,(H,25,28)/p+1
InChIKeyCLXXPSBMTTWLKD-UHFFFAOYSA-O
MW431.94 g/mol
LogP3.65
Rot. Bonds8

About [2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium

[2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium (PubChem CID 2420495) has the molecular formula C22H28ClN4O3+ and a molecular weight of 431.94 g/mol. Its IUPAC name is [2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium.

Molecular Properties

Compound Name[2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium
PubChem CID2420495
Molecular FormulaC22H28ClN4O3+
Molecular Weight431.94 g/mol
Exact Mass431.18
IUPAC Name[2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium
SMILESC[NH+](Cc1ccccc1NCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1
InChIInChI=1S/C22H27ClN4O3/c1-26(17-8-3-2-4-9-17)15-16-7-5-6-10-20(16)24-14-22(28)25-21-13-18(27(29)30)11-12-19(21)23/h5-7,10-13,17,24H,2-4,8-9,14-15H2,1H3,(H,25,28)/p+1
InChIKeyCLXXPSBMTTWLKD-UHFFFAOYSA-O
XLogP3.65
TPSA88.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium
CID 2532502
cyclohexyl-[[2-[[2-(2-ethoxyanilino)-2-oxoethyl]amino]phenyl]methyl]-methylazanium
CID 9104659
N-(2-chloro-5-nitrophenyl)-2-(cyclopentylamino)acetamide
CID 60648529
2-(2-benzylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 42070489
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N-(2-chloro-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 889214
N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 7815371
N-(2,5-dichlorophenyl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
CID 9104529
N-(2-chloro-5-nitrophenyl)-2-(4-phenylphenyl)acetamide
CID 92556751
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
N-(2-chloro-5-nitrophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 17359160

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium?
The IUPAC name of [2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium (CID 2420495) is [2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium.
What is the SMILES notation for [2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium?
The canonical SMILES for [2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium is C[NH+](Cc1ccccc1NCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C1CCCCC1.
What is the InChIKey of [2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium?
The InChIKey is CLXXPSBMTTWLKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27ClN4O3/c1-26(17-8-3-2-4-9-17)15-16-7-5-6-10-20(16)24-14-22(28)25-21-13-18(27(29)30)11-12-19(21)23/h5-7,10-13,17,24H,2-4,8-9,14-15H2,1H3,(H,25,28)/p+1.
What are the key properties of [2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium?
[2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium has a molecular weight of 431.94 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloro-5-nitroanilino)-2-oxoethyl]amino]phenyl]methyl-cyclohexyl-methylazanium is sourced from PubChem (CID 2420495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).