1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one

C21H35N2O+ — CID 71030102

IUPAC1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one
SMILESCCCCCc1ccc(NC2(CC(C)=O)CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C21H35N2O/c1-5-6-7-8-19-9-11-20(12-10-19)22-21(17-18(2)24)13-15-23(3,4)16-14-21/h9-12,22H,5-8,13-17H2,1-4H3/q+1
InChIKeyKPRVESIQUVOVKT-UHFFFAOYSA-N
MW331.52 g/mol
LogP4.42
Rot. Bonds8

About 1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one

1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one (PubChem CID 71030102) has the molecular formula C21H35N2O+ and a molecular weight of 331.52 g/mol. Its IUPAC name is 1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one
PubChem CID71030102
Molecular FormulaC21H35N2O+
Molecular Weight331.52 g/mol
Exact Mass331.27
IUPAC Name1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one
SMILESCCCCCc1ccc(NC2(CC(C)=O)CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C21H35N2O/c1-5-6-7-8-19-9-11-20(12-10-19)22-21(17-18(2)24)13-15-23(3,4)16-14-21/h9-12,22H,5-8,13-17H2,1-4H3/q+1
InChIKeyKPRVESIQUVOVKT-UHFFFAOYSA-N
XLogP4.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate
CID 71463291
[2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
CID 87183333
1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea
CID 58109942
2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide
CID 143752676
1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate
CID 68847192
N-(4-heptylphenyl)heptanamide
CID 101077737
4-(4-hexylphenyl)butan-2-one
CID 67820742
2-(methylamino)-N-(4-pentylphenyl)acetamide
CID 61249144
3-methyl-N-(4-pentylphenyl)piperidine-3-carboxamide
CID 63134870
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798
1-(4-heptylphenyl)-3-propylurea
CID 142021842
4-amino-N-(4-pentylphenyl)butanamide
CID 61248586

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one?
The IUPAC name of 1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one (CID 71030102) is 1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one.
What is the SMILES notation for 1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one?
The canonical SMILES for 1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one is CCCCCc1ccc(NC2(CC(C)=O)CC[N+](C)(C)CC2)cc1.
What is the InChIKey of 1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one?
The InChIKey is KPRVESIQUVOVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O/c1-5-6-7-8-19-9-11-20(12-10-19)22-21(17-18(2)24)13-15-23(3,4)16-14-21/h9-12,22H,5-8,13-17H2,1-4H3/q+1.
What are the key properties of 1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one?
1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one has a molecular weight of 331.52 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one is sourced from PubChem (CID 71030102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).