4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide

C20H32ClN3O3 — CID 72896687

IUPAC4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide
SMILESCOCCN1CCC(CN(CC2CCCO2)C(=O)c2cc(Cl)cn2C)CC1
InChIInChI=1S/C20H32ClN3O3/c1-22-14-17(21)12-19(22)20(25)24(15-18-4-3-10-27-18)13-16-5-7-23(8-6-16)9-11-26-2/h12,14,16,18H,3-11,13,15H2,1-2H3
InChIKeyHCOWMDZPHXOAFZ-UHFFFAOYSA-N
MW397.95 g/mol
LogP2.66
Rot. Bonds8

About 4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide

4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide (PubChem CID 72896687) has the molecular formula C20H32ClN3O3 and a molecular weight of 397.95 g/mol. Its IUPAC name is 4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide
PubChem CID72896687
Molecular FormulaC20H32ClN3O3
Molecular Weight397.95 g/mol
Exact Mass397.21
IUPAC Name4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide
SMILESCOCCN1CCC(CN(CC2CCCO2)C(=O)c2cc(Cl)cn2C)CC1
InChIInChI=1S/C20H32ClN3O3/c1-22-14-17(21)12-19(22)20(25)24(15-18-4-3-10-27-18)13-16-5-7-23(8-6-16)9-11-26-2/h12,14,16,18H,3-11,13,15H2,1-2H3
InChIKeyHCOWMDZPHXOAFZ-UHFFFAOYSA-N
XLogP2.66
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide (CID 72896687) is 4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide is COCCN1CCC(CN(CC2CCCO2)C(=O)c2cc(Cl)cn2C)CC1.
What is the InChIKey of 4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is HCOWMDZPHXOAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN3O3/c1-22-14-17(21)12-19(22)20(25)24(15-18-4-3-10-27-18)13-16-5-7-23(8-6-16)9-11-26-2/h12,14,16,18H,3-11,13,15H2,1-2H3.
What are the key properties of 4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide?
4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 397.95 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 72896687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).