ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide

C33H49N3O2 — CID 145323033

IUPACethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
SMILESCC.Cc1cc(N2CCC(CC3CCN(C(=O)C(C)(C)c4ccccc4)CC3)CC2)ccc1C(=O)N(C)C
InChIInChI=1S/C31H43N3O2.C2H6/c1-23-21-27(11-12-28(23)29(35)32(4)5)33-17-13-24(14-18-33)22-25-15-19-34(20-16-25)30(36)31(2,3)26-9-7-6-8-10-26;1-2/h6-12,21,24-25H,13-20,22H2,1-5H3;1-2H3
InChIKeyVYHPVCHJXSSMSU-UHFFFAOYSA-N
MW519.77 g/mol
LogP6.55
Rot. Bonds6

About ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide

ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 145323033) has the molecular formula C33H49N3O2 and a molecular weight of 519.77 g/mol. Its IUPAC name is ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

Compound Nameethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
PubChem CID145323033
Molecular FormulaC33H49N3O2
Molecular Weight519.77 g/mol
Exact Mass519.38
IUPAC Nameethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
SMILESCC.Cc1cc(N2CCC(CC3CCN(C(=O)C(C)(C)c4ccccc4)CC3)CC2)ccc1C(=O)N(C)C
InChIInChI=1S/C31H43N3O2.C2H6/c1-23-21-27(11-12-28(23)29(35)32(4)5)33-17-13-24(14-18-33)22-25-15-19-34(20-16-25)30(36)31(2,3)26-9-7-6-8-10-26;1-2/h6-12,21,24-25H,13-20,22H2,1-5H3;1-2H3
InChIKeyVYHPVCHJXSSMSU-UHFFFAOYSA-N
XLogP6.55
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.77
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N,N-dimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129189006
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
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355291
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360676
2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355545
2-chloro-N,N-dimethyl-4-[4-[[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 155250028
4-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide
CID 155069717
2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 155069744
4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide
CID 155250017
2-chloro-4-[4-[[1-[3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 155069773
2-chloro-4-[4-[[1-[(2R)-3,3-difluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129196773
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

Frequently Asked Questions

What is the IUPAC name of ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide?
The IUPAC name of ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide (CID 145323033) is ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide.
What is the SMILES notation for ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide?
The canonical SMILES for ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide is CC.Cc1cc(N2CCC(CC3CCN(C(=O)C(C)(C)c4ccccc4)CC3)CC2)ccc1C(=O)N(C)C.
What is the InChIKey of ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide?
The InChIKey is VYHPVCHJXSSMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O2.C2H6/c1-23-21-27(11-12-28(23)29(35)32(4)5)33-17-13-24(14-18-33)22-25-15-19-34(20-16-25)30(36)31(2,3)26-9-7-6-8-10-26;1-2/h6-12,21,24-25H,13-20,22H2,1-5H3;1-2H3.
What are the key properties of ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide?
ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 519.77 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N,N,2-trimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 145323033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).