1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one

C17H27NO — CID 142174100

IUPAC1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one
SMILESCCCC(=O)C1(C2=CC(C)CC=C2)CCN(C)CC1
InChIInChI=1S/C17H27NO/c1-4-6-16(19)17(9-11-18(3)12-10-17)15-8-5-7-14(2)13-15/h5,8,13-14H,4,6-7,9-12H2,1-3H3
InChIKeyADORWRCPVKBBJY-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.59
Rot. Bonds4

About 1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one

1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one (PubChem CID 142174100) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one
PubChem CID142174100
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one
SMILESCCCC(=O)C1(C2=CC(C)CC=C2)CCN(C)CC1
InChIInChI=1S/C17H27NO/c1-4-6-16(19)17(9-11-18(3)12-10-17)15-8-5-7-14(2)13-15/h5,8,13-14H,4,6-7,9-12H2,1-3H3
InChIKeyADORWRCPVKBBJY-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one with MolForge

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Related Compounds

1-(1-hydroxy-4-phenylpiperidin-4-yl)butan-1-one
CID 91605385
4,8-dimethyl-2-(2-oxopentyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 18738818
ethyl 4-(4-cyclopropylphenyl)-1-methylpiperidine-4-carboxylate;hydrochloride
CID 3076324
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
(1-methyl-4-phenylpiperidin-4-yl) butanoate;hydrochloride
CID 21125426
ethane;4-hydroxy-1-methylpiperidine-4-carboxylic acid
CID 166471402
N-(7-methyl-7-azaspiro[3.5]nonan-2-yl)pentanamide
CID 176954039
3-(1-butanoylpiperidin-4-yl)-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084133
N-(4-cyano-1-methylpiperidin-4-yl)hexanamide
CID 54904452
1-[1-(3-methylphenyl)cyclopropyl]butan-1-one
CID 142382203
4-(2-amino-3,5-dichlorophenyl)-1-methylpiperidine-4-carboxylic acid
CID 106702355
3-butylsulfanyl-N-(4-cyano-1-methylpiperidin-4-yl)propanamide
CID 71874736

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one?
The IUPAC name of 1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one (CID 142174100) is 1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one.
What is the SMILES notation for 1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one?
The canonical SMILES for 1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one is CCCC(=O)C1(C2=CC(C)CC=C2)CCN(C)CC1.
What is the InChIKey of 1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one?
The InChIKey is ADORWRCPVKBBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-4-6-16(19)17(9-11-18(3)12-10-17)15-8-5-7-14(2)13-15/h5,8,13-14H,4,6-7,9-12H2,1-3H3.
What are the key properties of 1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one?
1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one has a molecular weight of 261.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]butan-1-one is sourced from PubChem (CID 142174100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).