4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide

C22H31ClN3O4- — CID 86736603

IUPAC4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)N([O-])C1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H31ClN3O4/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/h12-13,16-17H,3-11,14H2,1-2H3,(H,24,27)/q-1
InChIKeySUOGKUOFAUZSGQ-UHFFFAOYSA-N
MW436.96 g/mol
LogP4.29
Rot. Bonds6

About 4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide

4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide (PubChem CID 86736603) has the molecular formula C22H31ClN3O4- and a molecular weight of 436.96 g/mol. Its IUPAC name is 4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide.

Molecular Properties

Compound Name4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide
PubChem CID86736603
Molecular FormulaC22H31ClN3O4-
Molecular Weight436.96 g/mol
Exact Mass436.20
IUPAC Name4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)N([O-])C1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C22H31ClN3O4/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/h12-13,16-17H,3-11,14H2,1-2H3,(H,24,27)/q-1
InChIKeySUOGKUOFAUZSGQ-UHFFFAOYSA-N
XLogP4.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamido-5-chloro-2-methoxybenzoyl)-1-(cyclohexylmethyl)piperidin-4-amine oxide
CID 86736602
N-[2-chloro-4-(2-ethylpiperidine-1-carbonyl)-5-methoxyphenyl]acetamide
CID 17257101
4-acetamido-5-chloro-2-methoxy-N,N-dipropylbenzamide
CID 17257104
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetamide
CID 55864288
4-acetamido-5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl)-2-methoxybenzamide
CID 15095971
5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
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-amino-5-chloro-N-[1-(cyclohexylmethyl)-3-methylpiperidin-4-yl]-2-methoxybenzamide
CID 15572448
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
4-acetamido-5-chloro-N-(2-hydroxyethyl)-2-methoxybenzamide
CID 154085397
N-[2-chloro-5-methoxy-4-(morpholine-4-carbonyl)phenyl]acetamide
CID 17257113

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide?
The IUPAC name of 4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide (CID 86736603) is 4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide.
What is the SMILES notation for 4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide?
The canonical SMILES for 4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide is COc1cc(NC(C)=O)c(Cl)cc1C(=O)N([O-])C1CCN(CC2CCCCC2)CC1.
What is the InChIKey of 4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide?
The InChIKey is SUOGKUOFAUZSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN3O4/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/h12-13,16-17H,3-11,14H2,1-2H3,(H,24,27)/q-1.
What are the key properties of 4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide?
4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide has a molecular weight of 436.96 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-chloro-N-[1-(cyclohexylmethyl)piperidin-4-yl]-2-methoxy-N-oxidobenzamide is sourced from PubChem (CID 86736603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).