(1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid

C24H32N2O3 — CID 172618399

IUPAC(1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid
SMILESCNc1ccc([C@H]2CCC[C@H](C(O)Nc3ccc(C(C)C)cc3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C24H32N2O3/c1-15(2)16-7-13-19(14-8-16)26-23(27)21-6-4-5-20(22(21)24(28)29)17-9-11-18(25-3)12-10-17/h7-15,20-23,25-27H,4-6H2,1-3H3,(H,28,29)/t20-,21+,22-,23?/m1/s1
InChIKeyNKBMSSQAVDLOJP-VNYJYPEVSA-N
MW396.53 g/mol
LogP4.87
Rot. Bonds7

About (1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid

(1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 172618399) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid
PubChem CID172618399
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid
SMILESCNc1ccc([C@H]2CCC[C@H](C(O)Nc3ccc(C(C)C)cc3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C24H32N2O3/c1-15(2)16-7-13-19(14-8-16)26-23(27)21-6-4-5-20(22(21)24(28)29)17-9-11-18(25-3)12-10-17/h7-15,20-23,25-27H,4-6H2,1-3H3,(H,28,29)/t20-,21+,22-,23?/m1/s1
InChIKeyNKBMSSQAVDLOJP-VNYJYPEVSA-N
XLogP4.87
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid (CID 172618399) is (1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid is CNc1ccc([C@H]2CCC[C@H](C(O)Nc3ccc(C(C)C)cc3)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is NKBMSSQAVDLOJP-VNYJYPEVSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-15(2)16-7-13-19(14-8-16)26-23(27)21-6-4-5-20(22(21)24(28)29)17-9-11-18(25-3)12-10-17/h7-15,20-23,25-27H,4-6H2,1-3H3,(H,28,29)/t20-,21+,22-,23?/m1/s1.
What are the key properties of (1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid?
(1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 396.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S)-2-[hydroxy-(4-propan-2-ylanilino)methyl]-6-[4-(methylamino)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172618399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).