2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide

C26H40N3O2+ — CID 143752676

IUPAC2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide
SMILESCCCCCCCCc1ccc(NC#CCC2(CC(=O)N=O)CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C26H40N3O2/c1-4-5-6-7-8-9-11-23-12-14-24(15-13-23)27-19-10-16-26(22-25(30)28-31)17-20-29(2,3)21-18-26/h12-15,27H,4-9,11,16-18,20-22H2,1-3H3/q+1
InChIKeyDZWNVQOOSZFWAP-UHFFFAOYSA-N
MW426.63 g/mol
LogP5.89
Rot. Bonds11

About 2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide

2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide (PubChem CID 143752676) has the molecular formula C26H40N3O2+ and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide.

Molecular Properties

Compound Name2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide
PubChem CID143752676
Molecular FormulaC26H40N3O2+
Molecular Weight426.63 g/mol
Exact Mass426.31
IUPAC Name2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide
SMILESCCCCCCCCc1ccc(NC#CCC2(CC(=O)N=O)CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C26H40N3O2/c1-4-5-6-7-8-9-11-23-12-14-24(15-13-23)27-19-10-16-26(22-25(30)28-31)17-20-29(2,3)21-18-26/h12-15,27H,4-9,11,16-18,20-22H2,1-3H3/q+1
InChIKeyDZWNVQOOSZFWAP-UHFFFAOYSA-N
XLogP5.89
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one
CID 71030102
2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate
CID 71463291
N-(4-heptylphenyl)heptanamide
CID 101077737
1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea
CID 58109942
1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate
CID 68847192
[2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
CID 87183333
N-methyl-4-nonadecylaniline
CID 175903606
4-hexadecyl-N-methylaniline
CID 22361119
2-(methylamino)-N-(4-pentylphenyl)acetamide
CID 61249144
N'-(4-dodecylphenyl)oxamide
CID 118096540
4-chloro-N-(4-heptylphenyl)-3-oxobutanamide
CID 86085625
1-carbamimidoyl-N-(4-decylphenyl)cyclopropane-1-carboxamide
CID 46197558

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide?
The IUPAC name of 2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide (CID 143752676) is 2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide.
What is the SMILES notation for 2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide?
The canonical SMILES for 2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide is CCCCCCCCc1ccc(NC#CCC2(CC(=O)N=O)CC[N+](C)(C)CC2)cc1.
What is the InChIKey of 2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide?
The InChIKey is DZWNVQOOSZFWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N3O2/c1-4-5-6-7-8-9-11-23-12-14-24(15-13-23)27-19-10-16-26(22-25(30)28-31)17-20-29(2,3)21-18-26/h12-15,27H,4-9,11,16-18,20-22H2,1-3H3/q+1.
What are the key properties of 2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide?
2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide has a molecular weight of 426.63 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dimethyl-4-[3-(4-octylanilino)prop-2-ynyl]piperidin-1-ium-4-yl]-N-oxoacetamide is sourced from PubChem (CID 143752676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).