4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide

C24H30ClN3O4 — CID 22941693

IUPAC4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN(CCCC(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C24H30ClN3O4/c1-32-23-13-20(26)19(25)12-18(23)24(31)27-14-17-9-11-28(15-22(17)30)10-5-8-21(29)16-6-3-2-4-7-16/h2-4,6-7,12-13,17,22,30H,5,8-11,14-15,26H2,1H3,(H,27,31)/t17-,22-/m0/s1
InChIKeyNZEXPBCPTJNWSO-JTSKRJEESA-N
MW459.97 g/mol
LogP3.01
Rot. Bonds9

About 4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide

4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide (PubChem CID 22941693) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide
PubChem CID22941693
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN(CCCC(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C24H30ClN3O4/c1-32-23-13-20(26)19(25)12-18(23)24(31)27-14-17-9-11-28(15-22(17)30)10-5-8-21(29)16-6-3-2-4-7-16/h2-4,6-7,12-13,17,22,30H,5,8-11,14-15,26H2,1H3,(H,27,31)/t17-,22-/m0/s1
InChIKeyNZEXPBCPTJNWSO-JTSKRJEESA-N
XLogP3.01
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
4-amino-5-chloro-2-methoxy-N-[[4-methoxy-1-(6-oxo-6-phenylhexyl)piperidin-4-yl]methyl]benzamide
CID 54409307
4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54574047
4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
CID 54506693
4-amino-N-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxybenzamide
CID 10407929
4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide
CID 22941690
4-[2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]thiomorpholin-4-yl]butanoic acid
CID 57152335
4-amino-5-chloro-2-methoxy-N-[[1-[6-(1-methylindol-3-yl)-6-oxohexyl]piperidin-4-yl]methyl]benzamide
CID 10029792
4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 54165330
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569
4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide
CID 54560381
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,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide (CID 22941693) is 4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN(CCCC(=O)c2ccccc2)C[C@@H]1O.
What is the InChIKey of 4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide?
The InChIKey is NZEXPBCPTJNWSO-JTSKRJEESA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-32-23-13-20(26)19(25)12-18(23)24(31)27-14-17-9-11-28(15-22(17)30)10-5-8-21(29)16-6-3-2-4-7-16/h2-4,6-7,12-13,17,22,30H,5,8-11,14-15,26H2,1H3,(H,27,31)/t17-,22-/m0/s1.
What are the key properties of 4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide?
4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide has a molecular weight of 459.97 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 22941693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).