methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate

C22H27N3O3 — CID 564104

IUPACmethyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-28-22(27)19-7-9-20(10-8-19)23-21(26)11-12-24-13-15-25(16-14-24)17-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H,23,26)
InChIKeyNUEJFDWDVOUORI-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.62
Rot. Bonds7

About methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate

methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate (PubChem CID 564104) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate
PubChem CID564104
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-28-22(27)19-7-9-20(10-8-19)23-21(26)11-12-24-13-15-25(16-14-24)17-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H,23,26)
InChIKeyNUEJFDWDVOUORI-UHFFFAOYSA-N
XLogP2.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 5411
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CID 2480
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CID 3300
Ferrostatin-1
CID 4068248
Ethyl 4-(benzoylamino)benzoate
CID 12914
2-Diethylaminoethyl 4-butylaminobenzoate hydrochloride
CID 27891
Propyl 4-(1-hexyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)benzoate
CID 54683103
Methyl-3-amino-4-(1-piperidinyl)benzoate
CID 1250441
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
P-(butylamino)benzoic acid-2-(diethylamino)ethyl ester
CID 4651

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate (CID 564104) is methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate?
The InChIKey is NUEJFDWDVOUORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-28-22(27)19-7-9-20(10-8-19)23-21(26)11-12-24-13-15-25(16-14-24)17-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H,23,26).
What are the key properties of methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate?
methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate has a molecular weight of 381.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-benzylpiperazin-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 564104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).