3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one

C20H23NO — CID 122230429

IUPAC3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one
SMILESCc1ccc(N[C@@H](c2ccccc2)C2CCCC(=O)C2)cc1
InChIInChI=1S/C20H23NO/c1-15-10-12-18(13-11-15)21-20(16-6-3-2-4-7-16)17-8-5-9-19(22)14-17/h2-4,6-7,10-13,17,20-21H,5,8-9,14H2,1H3/t17?,20-/m0/s1
InChIKeyVOVFGRKCBPVUDK-OZBJMMHXSA-N
MW293.41 g/mol
LogP4.91
Rot. Bonds4

About 3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one

3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one (PubChem CID 122230429) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one
PubChem CID122230429
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one
SMILESCc1ccc(N[C@@H](c2ccccc2)C2CCCC(=O)C2)cc1
InChIInChI=1S/C20H23NO/c1-15-10-12-18(13-11-15)21-20(16-6-3-2-4-7-16)17-8-5-9-19(22)14-17/h2-4,6-7,10-13,17,20-21H,5,8-9,14H2,1H3/t17?,20-/m0/s1
InChIKeyVOVFGRKCBPVUDK-OZBJMMHXSA-N
XLogP4.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one?
The IUPAC name of 3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one (CID 122230429) is 3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one.
What is the SMILES notation for 3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one?
The canonical SMILES for 3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one is Cc1ccc(N[C@@H](c2ccccc2)C2CCCC(=O)C2)cc1.
What is the InChIKey of 3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one?
The InChIKey is VOVFGRKCBPVUDK-OZBJMMHXSA-N. The full InChI is InChI=1S/C20H23NO/c1-15-10-12-18(13-11-15)21-20(16-6-3-2-4-7-16)17-8-5-9-19(22)14-17/h2-4,6-7,10-13,17,20-21H,5,8-9,14H2,1H3/t17?,20-/m0/s1.
What are the key properties of 3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one?
3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one has a molecular weight of 293.41 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(4-methylanilino)-phenylmethyl]cyclohexan-1-one is sourced from PubChem (CID 122230429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).