benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate

C29H38ClN3O3 — CID 129188995

IUPACbenzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(N2CCC(C)(CC3CCN(C(=O)OCc4ccccc4)CC3)CC2)cc1Cl
InChIInChI=1S/C29H38ClN3O3/c1-29(13-17-32(18-14-29)24-9-10-25(26(30)19-24)27(34)31(2)3)20-22-11-15-33(16-12-22)28(35)36-21-23-7-5-4-6-8-23/h4-10,19,22H,11-18,20-21H2,1-3H3
InChIKeySJECVUSEOGUPLP-UHFFFAOYSA-N
MW512.09 g/mol
LogP6.09
Rot. Bonds6

About benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 129188995) has the molecular formula C29H38ClN3O3 and a molecular weight of 512.09 g/mol. Its IUPAC name is benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID129188995
Molecular FormulaC29H38ClN3O3
Molecular Weight512.09 g/mol
Exact Mass511.26
IUPAC Namebenzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCN(C)C(=O)c1ccc(N2CCC(C)(CC3CCN(C(=O)OCc4ccccc4)CC3)CC2)cc1Cl
InChIInChI=1S/C29H38ClN3O3/c1-29(13-17-32(18-14-29)24-9-10-25(26(30)19-24)27(34)31(2)3)20-22-11-15-33(16-12-22)28(35)36-21-23-7-5-4-6-8-23/h4-10,19,22H,11-18,20-21H2,1-3H3
InChIKeySJECVUSEOGUPLP-UHFFFAOYSA-N
XLogP6.09
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.09
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate
CID 154017618
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
benzyl 4-[[2-(3-formyl-4-methoxycarbonylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
CID 166077984
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
tert-butyl 4-[2-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]piperidine-1-carboxylate
CID 166030955
2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355297
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 164518045
N,N,2-trimethyl-4-[4-methyl-4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 162619468
benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 158773739
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide
CID 137355512

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate (CID 129188995) is benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate is CN(C)C(=O)c1ccc(N2CCC(C)(CC3CCN(C(=O)OCc4ccccc4)CC3)CC2)cc1Cl.
What is the InChIKey of benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is SJECVUSEOGUPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O3/c1-29(13-17-32(18-14-29)24-9-10-25(26(30)19-24)27(34)31(2)3)20-22-11-15-33(16-12-22)28(35)36-21-23-7-5-4-6-8-23/h4-10,19,22H,11-18,20-21H2,1-3H3.
What are the key properties of benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 512.09 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 129188995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).