4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide

C22H26ClN3O3 — CID 174744727

IUPAC4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(C=Cc2ccccc2O)CC1
InChIInChI=1S/C22H26ClN3O3/c1-29-21-13-19(24)18(23)12-17(21)22(28)25-14-15-6-9-26(10-7-15)11-8-16-4-2-3-5-20(16)27/h2-5,8,11-13,15,27H,6-7,9-10,14,24H2,1H3,(H,25,28)
InChIKeyNFTKWWJWAVAQRS-UHFFFAOYSA-N
MW415.92 g/mol
LogP3.75
Rot. Bonds6

About 4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide

4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide (PubChem CID 174744727) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide
PubChem CID174744727
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(C=Cc2ccccc2O)CC1
InChIInChI=1S/C22H26ClN3O3/c1-29-21-13-19(24)18(23)12-17(21)22(28)25-14-15-6-9-26(10-7-15)11-8-16-4-2-3-5-20(16)27/h2-5,8,11-13,15,27H,6-7,9-10,14,24H2,1H3,(H,25,28)
InChIKeyNFTKWWJWAVAQRS-UHFFFAOYSA-N
XLogP3.75
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-[[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 45275446
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-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
CID 54506693
2-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625656
4-amino-5-chloro-N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 44522222
CID 59280146
CID 59280146
4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 54165330
4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide
CID 22941690
4-amino-5-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methoxybenzamide
CID 119762210
4-amino-5-chloro-2-methoxy-N-[(3-methylcyclohexyl)methyl]benzamide;hydrochloride
CID 119750288
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide
CID 54330977

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide (CID 174744727) is 4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(C=Cc2ccccc2O)CC1.
What is the InChIKey of 4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The InChIKey is NFTKWWJWAVAQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-29-21-13-19(24)18(23)12-17(21)22(28)25-14-15-6-9-26(10-7-15)11-8-16-4-2-3-5-20(16)27/h2-5,8,11-13,15,27H,6-7,9-10,14,24H2,1H3,(H,25,28).
What are the key properties of 4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide has a molecular weight of 415.92 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[[1-[2-(2-hydroxyphenyl)ethenyl]piperidin-4-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 174744727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).