[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate

C30H31ClN2O3 — CID 67606470

IUPAC[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate
SMILESCCc1ccccc1C(=O)OC(CC)C(=O)NC(C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C30H31ClN2O3/c1-4-23-10-6-7-12-26(23)30(35)36-28(5-2)29(34)33-20(3)27(18-21-13-15-25(31)16-14-21)24-11-8-9-22(17-24)19-32/h6-17,20,27-28H,4-5,18H2,1-3H3,(H,33,34)
InChIKeyKICXTTUVOBVWJI-UHFFFAOYSA-N
MW503.04 g/mol
LogP6.24
Rot. Bonds10

About [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate

[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate (PubChem CID 67606470) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate.

Molecular Properties

Compound Name[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate
PubChem CID67606470
Molecular FormulaC30H31ClN2O3
Molecular Weight503.04 g/mol
Exact Mass502.20
IUPAC Name[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate
SMILESCCc1ccccc1C(=O)OC(CC)C(=O)NC(C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C30H31ClN2O3/c1-4-23-10-6-7-12-26(23)30(35)36-28(5-2)29(34)33-20(3)27(18-21-13-15-25(31)16-14-21)24-11-8-9-22(17-24)19-32/h6-17,20,27-28H,4-5,18H2,1-3H3,(H,33,34)
InChIKeyKICXTTUVOBVWJI-UHFFFAOYSA-N
XLogP6.24
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate?
The IUPAC name of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate (CID 67606470) is [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate.
What is the SMILES notation for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate?
The canonical SMILES for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate is CCc1ccccc1C(=O)OC(CC)C(=O)NC(C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate?
The InChIKey is KICXTTUVOBVWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O3/c1-4-23-10-6-7-12-26(23)30(35)36-28(5-2)29(34)33-20(3)27(18-21-13-15-25(31)16-14-21)24-11-8-9-22(17-24)19-32/h6-17,20,27-28H,4-5,18H2,1-3H3,(H,33,34).
What are the key properties of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate?
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate has a molecular weight of 503.04 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate is sourced from PubChem (CID 67606470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).