1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine

C22H30ClN3 — CID 122431050

IUPAC1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine
SMILESC=C(CN1CCC(N(C)C)CC1)c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H30ClN3/c1-16(15-25-12-10-20(11-13-25)24(4)5)22-14-17(2)26(18(22)3)21-8-6-19(23)7-9-21/h6-9,14,20H,1,10-13,15H2,2-5H3
InChIKeySDIQHPRWEWKMRT-UHFFFAOYSA-N
MW371.96 g/mol
LogP4.79
Rot. Bonds5

About 1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine

1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 122431050) has the molecular formula C22H30ClN3 and a molecular weight of 371.96 g/mol. Its IUPAC name is 1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine
PubChem CID122431050
Molecular FormulaC22H30ClN3
Molecular Weight371.96 g/mol
Exact Mass371.21
IUPAC Name1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine
SMILESC=C(CN1CCC(N(C)C)CC1)c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H30ClN3/c1-16(15-25-12-10-20(11-13-25)24(4)5)22-14-17(2)26(18(22)3)21-8-6-19(23)7-9-21/h6-9,14,20H,1,10-13,15H2,2-5H3
InChIKeySDIQHPRWEWKMRT-UHFFFAOYSA-N
XLogP4.79
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.96
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine (CID 122431050) is 1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine is C=C(CN1CCC(N(C)C)CC1)c1cc(C)n(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is SDIQHPRWEWKMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3/c1-16(15-25-12-10-20(11-13-25)24(4)5)22-14-17(2)26(18(22)3)21-8-6-19(23)7-9-21/h6-9,14,20H,1,10-13,15H2,2-5H3.
What are the key properties of 1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine?
1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 371.96 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 122431050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).