3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide

C21H34ClN3O2S — CID 25365647

IUPAC3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide
SMILESCSCC[C@@H](C)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1
InChIInChI=1S/C21H34ClN3O2S/c1-16(9-14-28-4)25-11-7-18(8-12-25)27-20-6-5-17(15-19(20)22)21(26)23-10-13-24(2)3/h5-6,15-16,18H,7-14H2,1-4H3,(H,23,26)/t16-/m1/s1
InChIKeyLEZHRKYKDBWMBU-MRXNPFEDSA-N
MW428.04 g/mol
LogP3.62
Rot. Bonds10

About 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide

3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide (PubChem CID 25365647) has the molecular formula C21H34ClN3O2S and a molecular weight of 428.04 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide
PubChem CID25365647
Molecular FormulaC21H34ClN3O2S
Molecular Weight428.04 g/mol
Exact Mass427.21
IUPAC Name3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide
SMILESCSCC[C@@H](C)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1
InChIInChI=1S/C21H34ClN3O2S/c1-16(9-14-28-4)25-11-7-18(8-12-25)27-20-6-5-17(15-19(20)22)21(26)23-10-13-24(2)3/h5-6,15-16,18H,7-14H2,1-4H3,(H,23,26)/t16-/m1/s1
InChIKeyLEZHRKYKDBWMBU-MRXNPFEDSA-N
XLogP3.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.04
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-cyclopentyl-4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide
CID 42114628
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzamide
CID 72881505
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(2-methylbutanoyl)piperidin-4-yl]oxybenzamide
CID 45219247
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide
CID 42565360
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(spiro[2.3]hexane-2-carbonyl)piperidin-4-yl]oxybenzamide
CID 45189249
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide
CID 45213969
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxybenzamide
CID 25372511
3-chloro-4-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]oxy-N-[2-(dimethylamino)ethyl]benzamide
CID 42557992
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]oxybenzamide
CID 42199170
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]oxybenzamide
CID 45193746
3-chloro-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 97286367
3-chloro-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide
CID 110762419

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide?
The IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide (CID 25365647) is 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide is CSCC[C@@H](C)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1.
What is the InChIKey of 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide?
The InChIKey is LEZHRKYKDBWMBU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H34ClN3O2S/c1-16(9-14-28-4)25-11-7-18(8-12-25)27-20-6-5-17(15-19(20)22)21(26)23-10-13-24(2)3/h5-6,15-16,18H,7-14H2,1-4H3,(H,23,26)/t16-/m1/s1.
What are the key properties of 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide?
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide has a molecular weight of 428.04 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 25365647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).