[1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium

C20H34N3O+ — CID 4564372

IUPAC[1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium
SMILESCc1ccc(NC(=O)N2CCC([NH+](C)CCC(C)C)CC2)cc1C
InChIInChI=1S/C20H33N3O/c1-15(2)8-11-22(5)19-9-12-23(13-10-19)20(24)21-18-7-6-16(3)17(4)14-18/h6-7,14-15,19H,8-13H2,1-5H3,(H,21,24)/p+1
InChIKeyNLSGPNOFISNXJD-UHFFFAOYSA-O
MW332.51 g/mol
LogP2.86
Rot. Bonds5

About [1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium

[1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium (PubChem CID 4564372) has the molecular formula C20H34N3O+ and a molecular weight of 332.51 g/mol. Its IUPAC name is [1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium.

Molecular Properties

Compound Name[1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium
PubChem CID4564372
Molecular FormulaC20H34N3O+
Molecular Weight332.51 g/mol
Exact Mass332.27
IUPAC Name[1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium
SMILESCc1ccc(NC(=O)N2CCC([NH+](C)CCC(C)C)CC2)cc1C
InChIInChI=1S/C20H33N3O/c1-15(2)8-11-22(5)19-9-12-23(13-10-19)20(24)21-18-7-6-16(3)17(4)14-18/h6-7,14-15,19H,8-13H2,1-5H3,(H,21,24)/p+1
InChIKeyNLSGPNOFISNXJD-UHFFFAOYSA-O
XLogP2.86
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-N-(3,4-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430925
4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113104199
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
2-[1-[(3,4-dimethylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682807
N-(3,4-dimethylphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 5065354
N-(4-bromo-3-methylphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111112986
N-(3,4-dimethylphenyl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
CID 71840458
(3R)-N-(3,4-dimethylphenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carboxamide
CID 100728995
(3R)-3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 97427307
N-(3,4-dimethylphenyl)-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
CID 90495360
N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 4570981
2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid
CID 122085308

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium?
The IUPAC name of [1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium (CID 4564372) is [1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium.
What is the SMILES notation for [1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium?
The canonical SMILES for [1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium is Cc1ccc(NC(=O)N2CCC([NH+](C)CCC(C)C)CC2)cc1C.
What is the InChIKey of [1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium?
The InChIKey is NLSGPNOFISNXJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H33N3O/c1-15(2)8-11-22(5)19-9-12-23(13-10-19)20(24)21-18-7-6-16(3)17(4)14-18/h6-7,14-15,19H,8-13H2,1-5H3,(H,21,24)/p+1.
What are the key properties of [1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium?
[1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium has a molecular weight of 332.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium is sourced from PubChem (CID 4564372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).