[(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid

C22H26N4O2 — CID 67772820

IUPAC[(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid
SMILESCc1cc(C)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)O)ccc2C#N)c1
InChIInChI=1S/C22H26N4O2/c1-14-9-15(2)11-18(10-14)25-21-12-17(8-7-16(21)13-23)24-19-5-3-4-6-20(19)26-22(27)28/h7-12,19-20,24-26H,3-6H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
InChIKeyXBZTVKYUKXAXKT-UXHICEINSA-N
MW378.48 g/mol
LogP4.91
Rot. Bonds5

About [(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid

[(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid (PubChem CID 67772820) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid
PubChem CID67772820
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name[(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid
SMILESCc1cc(C)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)O)ccc2C#N)c1
InChIInChI=1S/C22H26N4O2/c1-14-9-15(2)11-18(10-14)25-21-12-17(8-7-16(21)13-23)24-19-5-3-4-6-20(19)26-22(27)28/h7-12,19-20,24-26H,3-6H2,1-2H3,(H,27,28)/t19-,20+/m1/s1
InChIKeyXBZTVKYUKXAXKT-UXHICEINSA-N
XLogP4.91
TPSA97.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid (CID 67772820) is [(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid is Cc1cc(C)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)O)ccc2C#N)c1.
What is the InChIKey of [(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid?
The InChIKey is XBZTVKYUKXAXKT-UXHICEINSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-9-15(2)11-18(10-14)25-21-12-17(8-7-16(21)13-23)24-19-5-3-4-6-20(19)26-22(27)28/h7-12,19-20,24-26H,3-6H2,1-2H3,(H,27,28)/t19-,20+/m1/s1.
What are the key properties of [(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid?
[(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid has a molecular weight of 378.48 g/mol, XLogP of 4.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[4-cyano-3-(3,5-dimethylanilino)anilino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67772820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).