cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one

C19H27NO — CID 7065373

IUPACcis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@H]1CC[C@@H](C)C(=Cc2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C19H27NO/c1-13(2)17-11-6-14(3)18(19(17)21)12-15-7-9-16(10-8-15)20(4)5/h7-10,12-14,17H,6,11H2,1-5H3/t14-,17-/m1/s1
InChIKeyWOUXIPVDQBXMCH-RHSMWYFYSA-N
MW285.43 g/mol
LogP4.41
Rot. Bonds3

About cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one

cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 7065373) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID7065373
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Namecis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@H]1CC[C@@H](C)C(=Cc2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C19H27NO/c1-13(2)17-11-6-14(3)18(19(17)21)12-15-7-9-16(10-8-15)20(4)5/h7-10,12-14,17H,6,11H2,1-5H3/t14-,17-/m1/s1
InChIKeyWOUXIPVDQBXMCH-RHSMWYFYSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trans-(3R,6S)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 7065372
trans-(3S,6R)-2-[(4-hydroxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 8831264
(6R)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 67524387
(2Z)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 6393932
4-[[(3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]benzoic acid
CID 8831304
cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 7064759
4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate
CID 8831358
2-ethylidene-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 72637375
(2Z,3R)-2-(hydroxymethylidene)-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 12627275
2-[2-methoxy-4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]acetonitrile
CID 8831356
[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 3-[20-[3-[4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenoxy]-3-oxoprop-1-enyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl]prop-2-enoate
CID 59034791
5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
CID 162949018

Frequently Asked Questions

What is the IUPAC name of cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 7065373) is cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one is CC(C)[C@H]1CC[C@@H](C)C(=Cc2ccc(N(C)C)cc2)C1=O.
What is the InChIKey of cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is WOUXIPVDQBXMCH-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H27NO/c1-13(2)17-11-6-14(3)18(19(17)21)12-15-7-9-16(10-8-15)20(4)5/h7-10,12-14,17H,6,11H2,1-5H3/t14-,17-/m1/s1.
What are the key properties of cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one?
cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 285.43 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,6R)-2-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 7065373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).