N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide

C20H24ClN3O3 — CID 21121278

IUPACN-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide
SMILESCOc1cc(N)c(Cl)cc1C(=O)[NH+]([O-])C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3O3/c1-27-19-12-18(22)17(21)11-16(19)20(25)24(26)15-7-9-23(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15,24H,7-10,13,22H2,1H3
InChIKeyVXAYYEHVUZXNGN-UHFFFAOYSA-N
MW389.88 g/mol
LogP2.12
Rot. Bonds5

About N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide

N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide (PubChem CID 21121278) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide.

Molecular Properties

Compound NameN-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide
PubChem CID21121278
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC NameN-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide
SMILESCOc1cc(N)c(Cl)cc1C(=O)[NH+]([O-])C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3O3/c1-27-19-12-18(22)17(21)11-16(19)20(25)24(26)15-7-9-23(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15,24H,7-10,13,22H2,1H3
InChIKeyVXAYYEHVUZXNGN-UHFFFAOYSA-N
XLogP2.12
TPSA83.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
(4-amino-5-chloro-2-methoxyphenyl)-(1-benzylpiperidin-4-yl)carbamic acid
CID 23341826
(4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
CID 119897004
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate
CID 14403219
4-amino-N-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxybenzamide
CID 10407929
N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide
CID 86736602
N-(4-amino-5-chloro-2-methoxyphenyl)-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 13216276
4-amino-5-chloro-N-[[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 45275446
4-amino-5-chloro-2-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 119836255
4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 54165330
1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid
CID 11696133
4-amino-N-[(4-benzylthiomorpholin-3-yl)methyl]-5-chloro-2-methoxybenzamide
CID 10024275

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide?
The IUPAC name of N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide (CID 21121278) is N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide.
What is the SMILES notation for N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide?
The canonical SMILES for N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide is COc1cc(N)c(Cl)cc1C(=O)[NH+]([O-])C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide?
The InChIKey is VXAYYEHVUZXNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-27-19-12-18(22)17(21)11-16(19)20(25)24(26)15-7-9-23(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15,24H,7-10,13,22H2,1H3.
What are the key properties of N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide?
N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide has a molecular weight of 389.88 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide is sourced from PubChem (CID 21121278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).