trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid

C25H32N2O4 — CID 59111361

IUPACtrans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid
SMILESCCN(CCO)C(=O)N(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H32N2O4/c1-2-26(16-17-28)25(31)27(21-8-4-3-5-9-21)18-19-12-14-20(15-13-19)22-10-6-7-11-23(22)24(29)30/h3-5,8-9,12-15,22-23,28H,2,6-7,10-11,16-18H2,1H3,(H,29,30)/t22-,23+/m0/s1
InChIKeyVNMNIMJSJGAILU-XZOQPEGZSA-N
MW424.54 g/mol
LogP4.49
Rot. Bonds8

About trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 59111361) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid
PubChem CID59111361
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Nametrans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid
SMILESCCN(CCO)C(=O)N(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H32N2O4/c1-2-26(16-17-28)25(31)27(21-8-4-3-5-9-21)18-19-12-14-20(15-13-19)22-10-6-7-11-23(22)24(29)30/h3-5,8-9,12-15,22-23,28H,2,6-7,10-11,16-18H2,1H3,(H,29,30)/t22-,23+/m0/s1
InChIKeyVNMNIMJSJGAILU-XZOQPEGZSA-N
XLogP4.49
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid (CID 59111361) is trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid is CCN(CCO)C(=O)N(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is VNMNIMJSJGAILU-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-2-26(16-17-28)25(31)27(21-8-4-3-5-9-21)18-19-12-14-20(15-13-19)22-10-6-7-11-23(22)24(29)30/h3-5,8-9,12-15,22-23,28H,2,6-7,10-11,16-18H2,1H3,(H,29,30)/t22-,23+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 424.54 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59111361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).