[4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

C15H24ClN3O — CID 163757188

IUPAC[4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCCc1[nH]c(C(=O)N2CCN(C)CC2)cc1CCCl
InChIInChI=1S/C15H24ClN3O/c1-3-4-13-12(5-6-16)11-14(17-13)15(20)19-9-7-18(2)8-10-19/h11,17H,3-10H2,1-2H3
InChIKeyLVBXWVQFYOSMJU-UHFFFAOYSA-N
MW297.83 g/mol
LogP2.14
Rot. Bonds5

About [4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

[4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 163757188) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is [4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID163757188
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name[4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCCc1[nH]c(C(=O)N2CCN(C)CC2)cc1CCCl
InChIInChI=1S/C15H24ClN3O/c1-3-4-13-12(5-6-16)11-14(17-13)15(20)19-9-7-18(2)8-10-19/h11,17H,3-10H2,1-2H3
InChIKeyLVBXWVQFYOSMJU-UHFFFAOYSA-N
XLogP2.14
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 163757188) is [4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is CCCc1[nH]c(C(=O)N2CCN(C)CC2)cc1CCCl.
What is the InChIKey of [4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LVBXWVQFYOSMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-3-4-13-12(5-6-16)11-14(17-13)15(20)19-9-7-18(2)8-10-19/h11,17H,3-10H2,1-2H3.
What are the key properties of [4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 297.83 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)-5-propyl-1H-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 163757188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).