[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate

C22H30ClN3O5 — CID 42960158

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)C1CCCN(C(=O)N2CCCC2)C1
InChIInChI=1S/C22H30ClN3O5/c1-14-11-18(19(30-3)12-17(14)23)24-20(27)15(2)31-21(28)16-7-6-10-26(13-16)22(29)25-8-4-5-9-25/h11-12,15-16H,4-10,13H2,1-3H3,(H,24,27)
InChIKeyYXJBOABSSQDPRI-UHFFFAOYSA-N
MW451.95 g/mol
LogP3.46
Rot. Bonds5

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate (PubChem CID 42960158) has the molecular formula C22H30ClN3O5 and a molecular weight of 451.95 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate
PubChem CID42960158
Molecular FormulaC22H30ClN3O5
Molecular Weight451.95 g/mol
Exact Mass451.19
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)C1CCCN(C(=O)N2CCCC2)C1
InChIInChI=1S/C22H30ClN3O5/c1-14-11-18(19(30-3)12-17(14)23)24-20(27)15(2)31-21(28)16-7-6-10-26(13-16)22(29)25-8-4-5-9-25/h11-12,15-16H,4-10,13H2,1-3H3,(H,24,27)
InChIKeyYXJBOABSSQDPRI-UHFFFAOYSA-N
XLogP3.46
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55425336
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 46622660
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 1-propanoylpiperidine-3-carboxylate
CID 55994853
1-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]-N-ethylpiperidine-3-carboxamide
CID 48937654
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55558286
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-(methylamino)piperidin-1-yl]propanamide;hydrochloride
CID 119919351
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 108523071
1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate
CID 55443163
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyclopropylpropanamide
CID 110428070
3-(azepan-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967101
(3R)-1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-3-carboxamide
CID 25493999
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate (CID 42960158) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)C1CCCN(C(=O)N2CCCC2)C1.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate?
The InChIKey is YXJBOABSSQDPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O5/c1-14-11-18(19(30-3)12-17(14)23)24-20(27)15(2)31-21(28)16-7-6-10-26(13-16)22(29)25-8-4-5-9-25/h11-12,15-16H,4-10,13H2,1-3H3,(H,24,27).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate has a molecular weight of 451.95 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 42960158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).