methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate

C24H31N3O3 — CID 50827696

IUPACmethyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(C)C)CC2)c(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C24H31N3O3/c1-18(2)26-13-15-27(16-14-26)22-11-10-20(24(29)30-3)17-21(22)25-23(28)12-9-19-7-5-4-6-8-19/h4-8,10-11,17-18H,9,12-16H2,1-3H3,(H,25,28)
InChIKeyZETBHPLJUCJMPP-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.57
Rot. Bonds7

About methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate

methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate (PubChem CID 50827696) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate
PubChem CID50827696
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namemethyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(C)C)CC2)c(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C24H31N3O3/c1-18(2)26-13-15-27(16-14-26)22-11-10-20(24(29)30-3)17-21(22)25-23(28)12-9-19-7-5-4-6-8-19/h4-8,10-11,17-18H,9,12-16H2,1-3H3,(H,25,28)
InChIKeyZETBHPLJUCJMPP-UHFFFAOYSA-N
XLogP3.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-ethoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 99791237
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride
CID 163326563
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylpropanamide
CID 7892322
methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51337619
methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 25337602
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 17335675
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate
CID 17092179
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
3-phenyl-N-[2-pyrrolidin-1-yl-5-(tetrazol-1-yl)phenyl]propanamide
CID 50777059
methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 4975408

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate (CID 50827696) is methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C(C)C)CC2)c(NC(=O)CCc2ccccc2)c1.
What is the InChIKey of methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate?
The InChIKey is ZETBHPLJUCJMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-18(2)26-13-15-27(16-14-26)22-11-10-20(24(29)30-3)17-21(22)25-23(28)12-9-19-7-5-4-6-8-19/h4-8,10-11,17-18H,9,12-16H2,1-3H3,(H,25,28).
What are the key properties of methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate?
methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate has a molecular weight of 409.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-phenylpropanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoate is sourced from PubChem (CID 50827696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).