2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one

C22H35NO — CID 90886620

IUPAC2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one
SMILESCC1C=C(C(CCN(C(C)C)C(C)C)C2=CC=CCC2)C(=O)CC1
InChIInChI=1S/C22H35NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-7,9,15-18,20H,8,10-14H2,1-5H3
InChIKeyKDOLEJLVDVCIID-UHFFFAOYSA-N
MW329.53 g/mol
LogP5.31
Rot. Bonds7

About 2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one

2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one (PubChem CID 90886620) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is 2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one
PubChem CID90886620
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one
SMILESCC1C=C(C(CCN(C(C)C)C(C)C)C2=CC=CCC2)C(=O)CC1
InChIInChI=1S/C22H35NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-7,9,15-18,20H,8,10-14H2,1-5H3
InChIKeyKDOLEJLVDVCIID-UHFFFAOYSA-N
XLogP5.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexa-1,3-dien-1-yl-3-(2-methoxy-5-methylphenyl)-N,N-di(propan-2-yl)propan-1-amine
CID 70865011
1-[1-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,3-diene
CID 163877392
3-cyclohexa-1,3-dien-1-ylbutan-1-ol
CID 123563743
2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid
CID 123654210
1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene
CID 10921559
2-cyclohexa-1,3-dien-1-ylpropan-1-ol
CID 118601022
cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate
CID 132505945
(3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 173053427
1-cyclohexa-1,3-dien-1-ylethylbenzene;osmium
CID 145295082
1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane
CID 172627544
1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene
CID 144821200
N-cyclohexa-1,3-dien-1-yl-N-(3-methylbutyl)cyclohexanecarboxamide
CID 173011232

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one?
The IUPAC name of 2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one (CID 90886620) is 2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one?
The canonical SMILES for 2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one is CC1C=C(C(CCN(C(C)C)C(C)C)C2=CC=CCC2)C(=O)CC1.
What is the InChIKey of 2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one?
The InChIKey is KDOLEJLVDVCIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-7,9,15-18,20H,8,10-14H2,1-5H3.
What are the key properties of 2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one?
2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one has a molecular weight of 329.53 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 90886620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).