ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate

C24H27N3O2 — CID 91674795

IUPACethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(-n2cccc2)c1
InChIInChI=1S/C24H27N3O2/c1-2-29-24(28)21-10-11-22(23(18-21)26-12-6-7-13-26)27-16-14-25(15-17-27)19-20-8-4-3-5-9-20/h3-13,18H,2,14-17,19H2,1H3
InChIKeyPOXDXWKEBKLNKD-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.98
Rot. Bonds6

About ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate

ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate (PubChem CID 91674795) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate
PubChem CID91674795
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Nameethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(-n2cccc2)c1
InChIInChI=1S/C24H27N3O2/c1-2-29-24(28)21-10-11-22(23(18-21)26-12-6-7-13-26)27-16-14-25(15-17-27)19-20-8-4-3-5-9-20/h3-13,18H,2,14-17,19H2,1H3
InChIKeyPOXDXWKEBKLNKD-UHFFFAOYSA-N
XLogP3.98
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
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ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate
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(3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 175983803
ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18571449
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 3-[(1-benzylpiperidine-4-carbonyl)amino]-4-methylbenzoate
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4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride
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CID 11989461

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate?
The IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate (CID 91674795) is ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate?
The canonical SMILES for ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate is CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(-n2cccc2)c1.
What is the InChIKey of ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate?
The InChIKey is POXDXWKEBKLNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-2-29-24(28)21-10-11-22(23(18-21)26-12-6-7-13-26)27-16-14-25(15-17-27)19-20-8-4-3-5-9-20/h3-13,18H,2,14-17,19H2,1H3.
What are the key properties of ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate?
ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate has a molecular weight of 389.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 91674795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).