ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide

C27H38FN3O3 — CID 143321846

IUPACethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
SMILESCCN.COCCCCC1(CNC(=O)C2CCCN(F)C2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H31FN2O3.C2H7N/c1-30-16-7-6-14-25(18-27-24(29)19-9-8-15-28(26)17-19)20-10-2-4-12-22(20)31-23-13-5-3-11-21(23)25;1-2-3/h2-5,10-13,19H,6-9,14-18H2,1H3,(H,27,29);2-3H2,1H3
InChIKeyVUEPLONXUAXGKR-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.57
Rot. Bonds8

About ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide

ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide (PubChem CID 143321846) has the molecular formula C27H38FN3O3 and a molecular weight of 471.62 g/mol. Its IUPAC name is ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Nameethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
PubChem CID143321846
Molecular FormulaC27H38FN3O3
Molecular Weight471.62 g/mol
Exact Mass471.29
IUPAC Nameethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
SMILESCCN.COCCCCC1(CNC(=O)C2CCCN(F)C2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H31FN2O3.C2H7N/c1-30-16-7-6-14-25(18-27-24(29)19-9-8-15-28(26)17-19)20-10-2-4-12-22(20)31-23-13-5-3-11-21(23)25;1-2-3/h2-5,10-13,19H,6-9,14-18H2,1H3,(H,27,29);2-3H2,1H3
InChIKeyVUEPLONXUAXGKR-UHFFFAOYSA-N
XLogP4.57
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
CID 143321786
5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
CID 143321756
(3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid
CID 90687434
5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride
CID 143321838
N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 75271013
N-(3-methoxypropyl)-1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 46106619
1-[(2,6-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 43918890
1-N-(4-methoxyphenyl)-3-N-(3-methoxypropyl)piperidine-1,3-dicarboxamide
CID 650630
N-(2-methoxyethyl)-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 51239971
(3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 125042744
(3R)-1-[1-[(2-ethylphenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95218762
(3S)-N-[[1-(2-fluorophenyl)cyclopentyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95875451

Frequently Asked Questions

What is the IUPAC name of ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide (CID 143321846) is ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide is CCN.COCCCCC1(CNC(=O)C2CCCN(F)C2)c2ccccc2Oc2ccccc21.
What is the InChIKey of ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide?
The InChIKey is VUEPLONXUAXGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3.C2H7N/c1-30-16-7-6-14-25(18-27-24(29)19-9-8-15-28(26)17-19)20-10-2-4-12-22(20)31-23-13-5-3-11-21(23)25;1-2-3/h2-5,10-13,19H,6-9,14-18H2,1H3,(H,27,29);2-3H2,1H3.
What are the key properties of ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide?
ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 143321846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).