2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide

C21H29ClN4O — CID 38056956

IUPAC2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(NCc2cc(C)n(-c3ccc(Cl)cc3)c2C)CC1
InChIInChI=1S/C21H29ClN4O/c1-15-12-17(16(2)26(15)20-6-4-18(22)5-7-20)13-24-19-8-10-25(11-9-19)14-21(27)23-3/h4-7,12,19,24H,8-11,13-14H2,1-3H3,(H,23,27)
InChIKeyHQRQGAAJRGIERF-UHFFFAOYSA-N
MW388.94 g/mol
LogP3.05
Rot. Bonds6

About 2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide

2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide (PubChem CID 38056956) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide
PubChem CID38056956
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(NCc2cc(C)n(-c3ccc(Cl)cc3)c2C)CC1
InChIInChI=1S/C21H29ClN4O/c1-15-12-17(16(2)26(15)20-6-4-18(22)5-7-20)13-24-19-8-10-25(11-9-19)14-21(27)23-3/h4-7,12,19,24H,8-11,13-14H2,1-3H3,(H,23,27)
InChIKeyHQRQGAAJRGIERF-UHFFFAOYSA-N
XLogP3.05
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide (CID 38056956) is 2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(NCc2cc(C)n(-c3ccc(Cl)cc3)c2C)CC1.
What is the InChIKey of 2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide?
The InChIKey is HQRQGAAJRGIERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O/c1-15-12-17(16(2)26(15)20-6-4-18(22)5-7-20)13-24-19-8-10-25(11-9-19)14-21(27)23-3/h4-7,12,19,24H,8-11,13-14H2,1-3H3,(H,23,27).
What are the key properties of 2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide?
2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide has a molecular weight of 388.94 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 38056956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).