4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide

C23H28Cl3N3O3 — CID 67367923

IUPAC4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H28Cl3N3O3/c1-32-22-12-20(27)19(26)11-17(22)23(31)28-13-14-4-7-29(8-5-14)9-6-21(30)16-3-2-15(24)10-18(16)25/h2-3,10-12,14,21,30H,4-9,13,27H2,1H3,(H,28,31)
InChIKeyKZQKGOPTHIZURJ-UHFFFAOYSA-N
MW500.85 g/mol
LogP4.80
Rot. Bonds8

About 4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide

4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide (PubChem CID 67367923) has the molecular formula C23H28Cl3N3O3 and a molecular weight of 500.85 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide
PubChem CID67367923
Molecular FormulaC23H28Cl3N3O3
Molecular Weight500.85 g/mol
Exact Mass499.12
IUPAC Name4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H28Cl3N3O3/c1-32-22-12-20(27)19(26)11-17(22)23(31)28-13-14-4-7-29(8-5-14)9-6-21(30)16-3-2-15(24)10-18(16)25/h2-3,10-12,14,21,30H,4-9,13,27H2,1H3,(H,28,31)
InChIKeyKZQKGOPTHIZURJ-UHFFFAOYSA-N
XLogP4.80
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.85
LogP ≤ 54.80
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
CID 59280146
CID 59280146
4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-methoxyphenyl)butane-2-sulfinic acid
CID 57271360
2-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625656
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54574047
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469
[4-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-(4-fluorophenyl)butan-2-yl] carbamate;hydrochloride
CID 45275222
4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
CID 54506693
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569
N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 15840963
[1-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-5-(4-fluorophenyl)pentan-3-yl] carbamate;hydrochloride
CID 45275224

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide (CID 67367923) is 4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The InChIKey is KZQKGOPTHIZURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl3N3O3/c1-32-22-12-20(27)19(26)11-17(22)23(31)28-13-14-4-7-29(8-5-14)9-6-21(30)16-3-2-15(24)10-18(16)25/h2-3,10-12,14,21,30H,4-9,13,27H2,1H3,(H,28,31).
What are the key properties of 4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
4-amino-5-chloro-N-[[1-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide has a molecular weight of 500.85 g/mol, XLogP of 4.80, 8 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-[3-(2,4-dichlorophenyl)-3-hydroxypropyl]piperidin-4-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 67367923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).