N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide

C22H32ClN3O4 — CID 86736602

IUPACN-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)[NH+]([O-])C1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H32ClN3O4/c1-15(27)24-20-13-21(30-2)18(12-19(20)23)22(28)26(29)17-8-10-25(11-9-17)14-16-6-4-3-5-7-16/h12-13,16-17,26H,3-11,14H2,1-2H3,(H,24,27)
InChIKeyOLEWLEUHVHIMMS-UHFFFAOYSA-N
MW437.97 g/mol
LogP2.87
Rot. Bonds6

About N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide

N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide (PubChem CID 86736602) has the molecular formula C22H32ClN3O4 and a molecular weight of 437.97 g/mol. Its IUPAC name is N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide.

Molecular Properties

Compound NameN-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide
PubChem CID86736602
Molecular FormulaC22H32ClN3O4
Molecular Weight437.97 g/mol
Exact Mass437.21
IUPAC NameN-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)[NH+]([O-])C1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H32ClN3O4/c1-15(27)24-20-13-21(30-2)18(12-19(20)23)22(28)26(29)17-8-10-25(11-9-17)14-16-6-4-3-5-7-16/h12-13,16-17,26H,3-11,14H2,1-2H3,(H,24,27)
InChIKeyOLEWLEUHVHIMMS-UHFFFAOYSA-N
XLogP2.87
TPSA86.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide
CID 86736603
N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide
CID 21121278
N-[2-chloro-4-(2-ethylpiperidine-1-carbonyl)-5-methoxyphenyl]acetamide
CID 17257101
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide
CID 55864288
1-(4-acetamido-5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 17312286
N-(5-chloro-2-methoxyphenyl)-2-[4-(cyclohexylmethyl)piperazin-1-yl]acetamide
CID 60563453
4-acetamido-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl)-2-methoxybenzamide
CID 15095971
4-amino-5-chloro-N-[1-(cyclohexylmethyl)-3-methylpiperidin-4-yl]-2-methoxybenzamide
CID 15572448
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
N-[2-chloro-5-methoxy-4-(morpholine-4-carbonyl)phenyl]acetamide
CID 17257113
2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate
CID 139814241

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide?
The IUPAC name of N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide (CID 86736602) is N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide.
What is the SMILES notation for N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide?
The canonical SMILES for N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide is COc1cc(NC(C)=O)c(Cl)cc1C(=O)[NH+]([O-])C1CCN(CC2CCCCC2)CC1.
What is the InChIKey of N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide?
The InChIKey is OLEWLEUHVHIMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O4/c1-15(27)24-20-13-21(30-2)18(12-19(20)23)22(28)26(29)17-8-10-25(11-9-17)14-16-6-4-3-5-7-16/h12-13,16-17,26H,3-11,14H2,1-2H3,(H,24,27).
What are the key properties of N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide?
N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide has a molecular weight of 437.97 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide is sourced from PubChem (CID 86736602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).