1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione

C23H36N2O2 — CID 86824505

IUPAC1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
SMILESCCCCN(C)CC1CCN(C(=O)CCC(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H36N2O2/c1-5-6-13-24(4)17-20-11-14-25(15-12-20)23(27)10-9-22(26)21-8-7-18(2)19(3)16-21/h7-8,16,20H,5-6,9-15,17H2,1-4H3
InChIKeyMHJRFDHXLNMKNT-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.24
Rot. Bonds9

About 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione

1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione (PubChem CID 86824505) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
PubChem CID86824505
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
SMILESCCCCN(C)CC1CCN(C(=O)CCC(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C23H36N2O2/c1-5-6-13-24(4)17-20-11-14-25(15-12-20)23(27)10-9-22(26)21-8-7-18(2)19(3)16-21/h7-8,16,20H,5-6,9-15,17H2,1-4H3
InChIKeyMHJRFDHXLNMKNT-UHFFFAOYSA-N
XLogP4.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 86824492
1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49063573
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 142096999
N-butyl-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide
CID 94284352
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-methoxyethanone
CID 61244693
1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 55589151
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135735998
1-(4-benzylpiperidin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109032445
2-[cyclopropylmethyl(propyl)amino]-1-(3,4-dimethylphenyl)ethanone
CID 60649749
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
(2-bromophenyl)-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 87011264

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione (CID 86824505) is 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione is CCCCN(C)CC1CCN(C(=O)CCC(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione?
The InChIKey is MHJRFDHXLNMKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-5-6-13-24(4)17-20-11-14-25(15-12-20)23(27)10-9-22(26)21-8-7-18(2)19(3)16-21/h7-8,16,20H,5-6,9-15,17H2,1-4H3.
What are the key properties of 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione?
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione has a molecular weight of 372.55 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione is sourced from PubChem (CID 86824505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).