3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid

C22H36N4O3 — CID 142345888

IUPAC3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid
SMILES[H]/N=C/c1c(NC)cc(C(=O)O)c(C)c1N(CC)C1CCC(N(C)CCOC)CC1
InChIInChI=1S/C22H36N4O3/c1-6-26(17-9-7-16(8-10-17)25(4)11-12-29-5)21-15(2)18(22(27)28)13-20(24-3)19(21)14-23/h13-14,16-17,23-24H,6-12H2,1-5H3,(H,27,28)/b23-14+
InChIKeyIMDBPQFIIPZBBV-OEAKJJBVSA-N
MW404.56 g/mol
LogP3.45
Rot. Bonds10

About 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid

3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid (PubChem CID 142345888) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid
PubChem CID142345888
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid
SMILES[H]/N=C/c1c(NC)cc(C(=O)O)c(C)c1N(CC)C1CCC(N(C)CCOC)CC1
InChIInChI=1S/C22H36N4O3/c1-6-26(17-9-7-16(8-10-17)25(4)11-12-29-5)21-15(2)18(22(27)28)13-20(24-3)19(21)14-23/h13-14,16-17,23-24H,6-12H2,1-5H3,(H,27,28)/b23-14+
InChIKeyIMDBPQFIIPZBBV-OEAKJJBVSA-N
XLogP3.45
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid with MolForge

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Related Compounds

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
CID 90238093
3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
CID 144610554
5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid
CID 55139261
4-chloro-3-[cyclopentyl(ethyl)amino]-2-methylbenzoic acid
CID 70874181
3-[(4-aminocyclohexyl)-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
CID 137497076
4-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
CID 102741133
5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide
CID 145148790
4-N-(6-bromo-1,5-dimethylindazol-4-yl)-4-N-ethyl-1-N-(2-methoxyethyl)-1-N-methylcyclohexane-1,4-diamine
CID 137484852
3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid
CID 112578001
4-chloro-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 61452738
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429053

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid?
The IUPAC name of 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid (CID 142345888) is 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid.
What is the SMILES notation for 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid?
The canonical SMILES for 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid is [H]/N=C/c1c(NC)cc(C(=O)O)c(C)c1N(CC)C1CCC(N(C)CCOC)CC1.
What is the InChIKey of 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid?
The InChIKey is IMDBPQFIIPZBBV-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-6-26(17-9-7-16(8-10-17)25(4)11-12-29-5)21-15(2)18(22(27)28)13-20(24-3)19(21)14-23/h13-14,16-17,23-24H,6-12H2,1-5H3,(H,27,28)/b23-14+.
What are the key properties of 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid?
3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid has a molecular weight of 404.56 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-4-methanimidoyl-2-methyl-5-(methylamino)benzoic acid is sourced from PubChem (CID 142345888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).