N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide

C30H41N3O5 — CID 42881854

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(C3CCN(C(=O)COCc4ccccc4)CC3)CC2)cc1OC
InChIInChI=1S/C30H41N3O5/c1-36-27-9-8-23(20-28(27)37-2)10-15-31-30(35)25-11-16-32(17-12-25)26-13-18-33(19-14-26)29(34)22-38-21-24-6-4-3-5-7-24/h3-9,20,25-26H,10-19,21-22H2,1-2H3,(H,31,35)
InChIKeyBSFROJMTSBCQLA-UHFFFAOYSA-N
MW523.67 g/mol
LogP3.28
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide (PubChem CID 42881854) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide
PubChem CID42881854
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(C3CCN(C(=O)COCc4ccccc4)CC3)CC2)cc1OC
InChIInChI=1S/C30H41N3O5/c1-36-27-9-8-23(20-28(27)37-2)10-15-31-30(35)25-11-16-32(17-12-25)26-13-18-33(19-14-26)29(34)22-38-21-24-6-4-3-5-7-24/h3-9,20,25-26H,10-19,21-22H2,1-2H3,(H,31,35)
InChIKeyBSFROJMTSBCQLA-UHFFFAOYSA-N
XLogP3.28
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-phenylethyl)-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42693509
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42694886
1-benzoyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110298322
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42694895
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 18190934
1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 56895278
(3S)-1-[1-(2-ethoxyacetyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 96576719
1-(1-hexanoylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42881318
1-(1-octanoylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42881314
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
N-[2-(4-methoxyphenyl)ethyl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55631173

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide (CID 42881854) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(C3CCN(C(=O)COCc4ccccc4)CC3)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide?
The InChIKey is BSFROJMTSBCQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-36-27-9-8-23(20-28(27)37-2)10-15-31-30(35)25-11-16-32(17-12-25)26-13-18-33(19-14-26)29(34)22-38-21-24-6-4-3-5-7-24/h3-9,20,25-26H,10-19,21-22H2,1-2H3,(H,31,35).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide has a molecular weight of 523.67 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 42881854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).