4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate

C20H32ClN3O6 — CID 23382274

IUPAC4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate
SMILESCOc1c(C(=O)NCC2CCN(CCCC(C)=O)C[C@@H]2O)cc(Cl)c(N)c1OC.O
InChIInChI=1S/C20H30ClN3O5.H2O/c1-12(25)5-4-7-24-8-6-13(16(26)11-24)10-23-20(27)14-9-15(21)17(22)19(29-3)18(14)28-2;/h9,13,16,26H,4-8,10-11,22H2,1-3H3,(H,23,27);1H2/t13?,16-;/m0./s1
InChIKeyYWHXAABBKQHWNY-GPPWNDLUSA-N
MW445.94 g/mol
LogP0.90
Rot. Bonds9

About 4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate

4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate (PubChem CID 23382274) has the molecular formula C20H32ClN3O6 and a molecular weight of 445.94 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate
PubChem CID23382274
Molecular FormulaC20H32ClN3O6
Molecular Weight445.94 g/mol
Exact Mass445.20
IUPAC Name4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate
SMILESCOc1c(C(=O)NCC2CCN(CCCC(C)=O)C[C@@H]2O)cc(Cl)c(N)c1OC.O
InChIInChI=1S/C20H30ClN3O5.H2O/c1-12(25)5-4-7-24-8-6-13(16(26)11-24)10-23-20(27)14-9-15(21)17(22)19(29-3)18(14)28-2;/h9,13,16,26H,4-8,10-11,22H2,1-3H3,(H,23,27);1H2/t13?,16-;/m0./s1
InChIKeyYWHXAABBKQHWNY-GPPWNDLUSA-N
XLogP0.90
TPSA145.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 22941693
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949475
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 11201868
6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949511
bis(4-amino-5-chloro-N-[(3R,4S)-3-methoxy-1-(4-oxopentyl)piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide);hydrate
CID 131718804
6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 89128526
7-chloro-N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 70950009
6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 71214547
N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 15840963

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate?
The IUPAC name of 4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate (CID 23382274) is 4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate.
What is the SMILES notation for 4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate?
The canonical SMILES for 4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate is COc1c(C(=O)NCC2CCN(CCCC(C)=O)C[C@@H]2O)cc(Cl)c(N)c1OC.O.
What is the InChIKey of 4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate?
The InChIKey is YWHXAABBKQHWNY-GPPWNDLUSA-N. The full InChI is InChI=1S/C20H30ClN3O5.H2O/c1-12(25)5-4-7-24-8-6-13(16(26)11-24)10-23-20(27)14-9-15(21)17(22)19(29-3)18(14)28-2;/h9,13,16,26H,4-8,10-11,22H2,1-3H3,(H,23,27);1H2/t13?,16-;/m0./s1.
What are the key properties of 4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate?
4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate has a molecular weight of 445.94 g/mol, XLogP of 0.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate is sourced from PubChem (CID 23382274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).