N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate

C26H37N3O5 — CID 110194273

IUPACN-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate
SMILESCOc1ccc(CN2CCCCC2C(=O)Nc2ccc(NC(C)=O)cc2)cc1OCC(C)C.O
InChIInChI=1S/C26H35N3O4.H2O/c1-18(2)17-33-25-15-20(8-13-24(25)32-4)16-29-14-6-5-7-23(29)26(31)28-22-11-9-21(10-12-22)27-19(3)30;/h8-13,15,18,23H,5-7,14,16-17H2,1-4H3,(H,27,30)(H,28,31);1H2
InChIKeyZEPQDNYMNQTCML-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.86
Rot. Bonds9

About N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate

N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate (PubChem CID 110194273) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate
PubChem CID110194273
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC NameN-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate
SMILESCOc1ccc(CN2CCCCC2C(=O)Nc2ccc(NC(C)=O)cc2)cc1OCC(C)C.O
InChIInChI=1S/C26H35N3O4.H2O/c1-18(2)17-33-25-15-20(8-13-24(25)32-4)16-29-14-6-5-7-23(29)26(31)28-22-11-9-21(10-12-22)27-19(3)30;/h8-13,15,18,23H,5-7,14,16-17H2,1-4H3,(H,27,30)(H,28,31);1H2
InChIKeyZEPQDNYMNQTCML-UHFFFAOYSA-N
XLogP3.86
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide
CID 110173562
(2S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 1119532
N-(4-acetamidophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 110194272
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 110194147
(2S)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 1129906
(2R)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1352742
(2S)-1-amino-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 767221
(2R)-N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(Z)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]piperidine-2-carboxamide
CID 40586803
(E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide
CID 17387395
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427
N-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-[(E)-1H-pyrrol-2-ylmethylideneamino]piperidine-2-carboxamide
CID 135517407
N-(4-acetamidophenyl)-2-[(3,4-dimethoxyphenyl)methyl-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]amino]acetamide
CID 110194268

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate?
The IUPAC name of N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate (CID 110194273) is N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate.
What is the SMILES notation for N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate?
The canonical SMILES for N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate is COc1ccc(CN2CCCCC2C(=O)Nc2ccc(NC(C)=O)cc2)cc1OCC(C)C.O.
What is the InChIKey of N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate?
The InChIKey is ZEPQDNYMNQTCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4.H2O/c1-18(2)17-33-25-15-20(8-13-24(25)32-4)16-29-14-6-5-7-23(29)26(31)28-22-11-9-21(10-12-22)27-19(3)30;/h8-13,15,18,23H,5-7,14,16-17H2,1-4H3,(H,27,30)(H,28,31);1H2.
What are the key properties of N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate?
N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate has a molecular weight of 471.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate is sourced from PubChem (CID 110194273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).