5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid

C22H31N3O4 — CID 141368098

IUPAC5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
SMILESCc1c(NC(C)C2CCC(NC(=O)OC(C)(C)C)CC2)cc(C#N)cc1C(=O)O
InChIInChI=1S/C22H31N3O4/c1-13-18(20(26)27)10-15(12-23)11-19(13)24-14(2)16-6-8-17(9-7-16)25-21(28)29-22(3,4)5/h10-11,14,16-17,24H,6-9H2,1-5H3,(H,25,28)(H,26,27)
InChIKeyHPNNPGUXSCAWDW-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.45
Rot. Bonds5

About 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid

5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid (PubChem CID 141368098) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
PubChem CID141368098
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
SMILESCc1c(NC(C)C2CCC(NC(=O)OC(C)(C)C)CC2)cc(C#N)cc1C(=O)O
InChIInChI=1S/C22H31N3O4/c1-13-18(20(26)27)10-15(12-23)11-19(13)24-14(2)16-6-8-17(9-7-16)25-21(28)29-22(3,4)5/h10-11,14,16-17,24H,6-9H2,1-5H3,(H,25,28)(H,26,27)
InChIKeyHPNNPGUXSCAWDW-UHFFFAOYSA-N
XLogP4.45
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid with MolForge

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Related Compounds

5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
CID 121375242
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
CID 43728404
5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid
CID 152618328
tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103388659
tert-butyl N-[[3-[(1S)-1-[5-cyano-3-fluoro-2-(trifluoromethyl)anilino]ethyl]cyclobutyl]methyl]carbamate
CID 156785875
tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482177
3-fluoro-5-[[(1S)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethyl]amino]-4-(trifluoromethoxy)benzoic acid
CID 156761273
tert-butyl 4-[(1S)-1-(3-fluoro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylate
CID 156761026
tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate
CID 103759680
tert-butyl N-[4-[(3-propan-2-ylcyclobutyl)amino]cyclohexyl]carbamate
CID 103578438
tert-butyl N-[4-[[3,5-bis[(4-cyanophenyl)methoxy]phenyl]carbamoyl]cyclohexyl]carbamate
CID 66819115

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid?
The IUPAC name of 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid (CID 141368098) is 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid.
What is the SMILES notation for 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid?
The canonical SMILES for 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid is Cc1c(NC(C)C2CCC(NC(=O)OC(C)(C)C)CC2)cc(C#N)cc1C(=O)O.
What is the InChIKey of 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid?
The InChIKey is HPNNPGUXSCAWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-13-18(20(26)27)10-15(12-23)11-19(13)24-14(2)16-6-8-17(9-7-16)25-21(28)29-22(3,4)5/h10-11,14,16-17,24H,6-9H2,1-5H3,(H,25,28)(H,26,27).
What are the key properties of 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid?
5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid has a molecular weight of 401.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid is sourced from PubChem (CID 141368098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).