(2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one

C16H25NO — CID 166169501

IUPAC(2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one
SMILESCC(C)N[C@]1(C2(C)C=CC=CC2)CCCCC1=O
InChIInChI=1S/C16H25NO/c1-13(2)17-16(12-8-5-9-14(16)18)15(3)10-6-4-7-11-15/h4,6-7,10,13,17H,5,8-9,11-12H2,1-3H3/t15?,16-/m1/s1
InChIKeySOWZYZTWZYGGIO-OEMAIJDKSA-N
MW247.38 g/mol
LogP3.39
Rot. Bonds3

About (2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one

(2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one (PubChem CID 166169501) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one
PubChem CID166169501
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one
SMILESCC(C)N[C@]1(C2(C)C=CC=CC2)CCCCC1=O
InChIInChI=1S/C16H25NO/c1-13(2)17-16(12-8-5-9-14(16)18)15(3)10-6-4-7-11-15/h4,6-7,10,13,17H,5,8-9,11-12H2,1-3H3/t15?,16-/m1/s1
InChIKeySOWZYZTWZYGGIO-OEMAIJDKSA-N
XLogP3.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one?
The IUPAC name of (2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one (CID 166169501) is (2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one?
The canonical SMILES for (2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one is CC(C)N[C@]1(C2(C)C=CC=CC2)CCCCC1=O.
What is the InChIKey of (2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one?
The InChIKey is SOWZYZTWZYGGIO-OEMAIJDKSA-N. The full InChI is InChI=1S/C16H25NO/c1-13(2)17-16(12-8-5-9-14(16)18)15(3)10-6-4-7-11-15/h4,6-7,10,13,17H,5,8-9,11-12H2,1-3H3/t15?,16-/m1/s1.
What are the key properties of (2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one?
(2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one has a molecular weight of 247.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-(propan-2-ylamino)cyclohexan-1-one is sourced from PubChem (CID 166169501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).