methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate

C22H26ClN3O3 — CID 50827659

IUPACmethyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(C)C)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H26ClN3O3/c1-15(2)25-9-11-26(12-10-25)20-8-7-17(22(28)29-3)14-19(20)24-21(27)16-5-4-6-18(23)13-16/h4-8,13-15H,9-12H2,1-3H3,(H,24,27)
InChIKeyPTYJODYWUSMOOB-UHFFFAOYSA-N
MW415.92 g/mol
LogP3.91
Rot. Bonds5

About methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate

methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate (PubChem CID 50827659) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate
PubChem CID50827659
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Namemethyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(C)C)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H26ClN3O3/c1-15(2)25-9-11-26(12-10-25)20-8-7-17(22(28)29-3)14-19(20)24-21(27)16-5-4-6-18(23)13-16/h4-8,13-15H,9-12H2,1-3H3,(H,24,27)
InChIKeyPTYJODYWUSMOOB-UHFFFAOYSA-N
XLogP3.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate (CID 50827659) is methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C(C)C)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate?
The InChIKey is PTYJODYWUSMOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-15(2)25-9-11-26(12-10-25)20-8-7-17(22(28)29-3)14-19(20)24-21(27)16-5-4-6-18(23)13-16/h4-8,13-15H,9-12H2,1-3H3,(H,24,27).
What are the key properties of methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate?
methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate has a molecular weight of 415.92 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chlorobenzoyl)amino]-4-(4-propan-2-ylpiperazin-1-yl)benzoate is sourced from PubChem (CID 50827659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).