methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate

C24H31N3O3 — CID 14209810

IUPACmethyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(NC(=O)CCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-30-24(29)9-5-6-20-10-12-21(13-11-20)25-23(28)14-15-26-16-18-27(19-17-26)22-7-3-2-4-8-22/h2-4,7-8,10-13H,5-6,9,14-19H2,1H3,(H,25,28)
InChIKeyMTEIBMKZYKCROQ-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.33
Rot. Bonds9

About methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate

methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate (PubChem CID 14209810) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate
PubChem CID14209810
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namemethyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(NC(=O)CCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-30-24(29)9-5-6-20-10-12-21(13-11-20)25-23(28)14-15-26-16-18-27(19-17-26)22-7-3-2-4-8-22/h2-4,7-8,10-13H,5-6,9,14-19H2,1H3,(H,25,28)
InChIKeyMTEIBMKZYKCROQ-UHFFFAOYSA-N
XLogP3.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661863
N-(4-tert-butylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 109027175
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-phenylpropylamino)propanamide
CID 109030984
N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109025748
3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 719539
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 110288167
N-[4-(2-aminoethyl)phenyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 148502419
2-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propanoylamino]phenyl]acetic acid
CID 15383406
N-(4-ethylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 109029533
N-[4-(3-chloro-2-hydroxypropoxy)phenyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 12941098
3-(4-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224410
methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 58258510

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate (CID 14209810) is methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate is COC(=O)CCCc1ccc(NC(=O)CCN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate?
The InChIKey is MTEIBMKZYKCROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-30-24(29)9-5-6-20-10-12-21(13-11-20)25-23(28)14-15-26-16-18-27(19-17-26)22-7-3-2-4-8-22/h2-4,7-8,10-13H,5-6,9,14-19H2,1H3,(H,25,28).
What are the key properties of methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate?
methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate has a molecular weight of 409.53 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]butanoate is sourced from PubChem (CID 14209810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).