ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate

C25H35N3O3 — CID 50805745

IUPACethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C25H35N3O3/c1-5-31-25(30)24-18(2)22(19(3)27(24)4)11-12-23(29)26-21-13-15-28(16-14-21)17-20-9-7-6-8-10-20/h6-10,21H,5,11-17H2,1-4H3,(H,26,29)
InChIKeyMVPBLCNGLVHUKU-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.53
Rot. Bonds8

About ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 50805745) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID50805745
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nameethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C25H35N3O3/c1-5-31-25(30)24-18(2)22(19(3)27(24)4)11-12-23(29)26-21-13-15-28(16-14-21)17-20-9-7-6-8-10-20/h6-10,21H,5,11-17H2,1-4H3,(H,26,29)
InChIKeyMVPBLCNGLVHUKU-UHFFFAOYSA-N
XLogP3.53
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,2,4-trimethylpyrrole-3-carboxylate
CID 53008709
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
N'-(1-benzylpiperidin-4-yl)butanediamide
CID 151114474
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625
3-(2-ethoxyphenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide
CID 55960312
N-(1-benzylpiperidin-4-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 7420727
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)propanamide
CID 127122392
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(4-ethylphenyl)propanamide
CID 55428414
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
CID 46798638

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 50805745) is ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c(C)n1C.
What is the InChIKey of ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is MVPBLCNGLVHUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-5-31-25(30)24-18(2)22(19(3)27(24)4)11-12-23(29)26-21-13-15-28(16-14-21)17-20-9-7-6-8-10-20/h6-10,21H,5,11-17H2,1-4H3,(H,26,29).
What are the key properties of ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 50805745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).