5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride

C38H64FN3O5 — CID 143321838

IUPAC5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride
SMILESCC.CO.COCCCCC1(CNC(=O)C2CNCC(N)C2)c2ccccc2Oc2ccccc21.Cc1cc(C)c(C)c(C)c1.F.O.[H][H].[H][H]
InChIInChI=1S/C25H33N3O3.C10H14.C2H6.CH4O.FH.H2O.2H2/c1-30-13-7-6-12-25(17-28-24(29)18-14-19(26)16-27-15-18)20-8-2-4-10-22(20)31-23-11-5-3-9-21(23)25;1-7-5-8(2)10(4)9(3)6-7;2*1-2;;;;/h2-5,8-11,18-19,27H,6-7,12-17,26H2,1H3,(H,28,29);5-6H,1-4H3;1-2H3;2H,1H3;1H;1H2;2*1H
InChIKeySNSIAXXDQBCVDC-UHFFFAOYSA-N
MW661.94 g/mol
LogP6.32
Rot. Bonds8

About 5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride

5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride (PubChem CID 143321838) has the molecular formula C38H64FN3O5 and a molecular weight of 661.94 g/mol. Its IUPAC name is 5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride.

Molecular Properties

Compound Name5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride
PubChem CID143321838
Molecular FormulaC38H64FN3O5
Molecular Weight661.94 g/mol
Exact Mass661.48
IUPAC Name5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride
SMILESCC.CO.COCCCCC1(CNC(=O)C2CNCC(N)C2)c2ccccc2Oc2ccccc21.Cc1cc(C)c(C)c(C)c1.F.O.[H][H].[H][H]
InChIInChI=1S/C25H33N3O3.C10H14.C2H6.CH4O.FH.H2O.2H2/c1-30-13-7-6-12-25(17-28-24(29)18-14-19(26)16-27-15-18)20-8-2-4-10-22(20)31-23-11-5-3-9-21(23)25;1-7-5-8(2)10(4)9(3)6-7;2*1-2;;;;/h2-5,8-11,18-19,27H,6-7,12-17,26H2,1H3,(H,28,29);5-6H,1-4H3;1-2H3;2H,1H3;1H;1H2;2*1H
InChIKeySNSIAXXDQBCVDC-UHFFFAOYSA-N
XLogP6.32
TPSA137.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.94
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethanamine;1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
CID 143321846
(3S,5R)-3-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]-5-(3-methylbutylamino)piperidine-1-carboxylic acid
CID 90687434
5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
CID 143321756
5-[(4-cyanophenyl)sulfanylamino]-1-fluoro-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide
CID 143321786
tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 69238020
9H-fluoren-9-ylmethyl (3R,5S)-3-amino-5-[[9-(3-ethoxypropyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate;hydrochloride
CID 159885017
tert-butyl (3R,5S)-3-[ethyl-[(5-methoxy-2-pyridinyl)methyl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 69235466
3-amino-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohexane-1-carboxamide
CID 119749802
N-(5-methoxypentyl)-5-methylpiperidine-3-carboxamide
CID 114130968
3-amino-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119749801
(3S,5R)-5-amino-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
CID 67273331
N-[(2,4,6-trimethylphenyl)methyl]azetidine-3-carboxamide
CID 115158841

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride?
The IUPAC name of 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) is 5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride.
What is the SMILES notation for 5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride?
The canonical SMILES for 5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride is CC.CO.COCCCCC1(CNC(=O)C2CNCC(N)C2)c2ccccc2Oc2ccccc21.Cc1cc(C)c(C)c(C)c1.F.O.[H][H].[H][H].
What is the InChIKey of 5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride?
The InChIKey is SNSIAXXDQBCVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3.C10H14.C2H6.CH4O.FH.H2O.2H2/c1-30-13-7-6-12-25(17-28-24(29)18-14-19(26)16-27-15-18)20-8-2-4-10-22(20)31-23-11-5-3-9-21(23)25;1-7-5-8(2)10(4)9(3)6-7;2*1-2;;;;/h2-5,8-11,18-19,27H,6-7,12-17,26H2,1H3,(H,28,29);5-6H,1-4H3;1-2H3;2H,1H3;1H;1H2;2*1H.
What are the key properties of 5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride?
5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride has a molecular weight of 661.94 g/mol, XLogP of 6.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]piperidine-3-carboxamide;ethane;methanol;molecular hydrogen;1,2,3,5-tetramethylbenzene;hydrate;hydrofluoride is sourced from PubChem (CID 143321838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).