1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate

C20H23ClN2O3 — CID 10981648

IUPAC1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate
SMILESCCC(CN(C(C)=O)c1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIInChI=1S/C20H23ClN2O3/c1-3-19(26-20(25)22-13-16-8-5-4-6-9-16)14-23(15(2)24)18-11-7-10-17(21)12-18/h4-12,19H,3,13-14H2,1-2H3,(H,22,25)
InChIKeyLBGQLNJXOGXXON-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.40
Rot. Bonds7

About 1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate

1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate (PubChem CID 10981648) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate.

Molecular Properties

Compound Name1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate
PubChem CID10981648
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate
SMILESCCC(CN(C(C)=O)c1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIInChI=1S/C20H23ClN2O3/c1-3-19(26-20(25)22-13-16-8-5-4-6-9-16)14-23(15(2)24)18-11-7-10-17(21)12-18/h4-12,19H,3,13-14H2,1-2H3,(H,22,25)
InChIKeyLBGQLNJXOGXXON-UHFFFAOYSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate?
The IUPAC name of 1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate (CID 10981648) is 1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate.
What is the SMILES notation for 1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate?
The canonical SMILES for 1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate is CCC(CN(C(C)=O)c1cccc(Cl)c1)OC(=O)NCc1ccccc1.
What is the InChIKey of 1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate?
The InChIKey is LBGQLNJXOGXXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-3-19(26-20(25)22-13-16-8-5-4-6-9-16)14-23(15(2)24)18-11-7-10-17(21)12-18/h4-12,19H,3,13-14H2,1-2H3,(H,22,25).
What are the key properties of 1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate?
1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate has a molecular weight of 374.87 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-acetyl-3-chloroanilino)butan-2-yl N-benzylcarbamate is sourced from PubChem (CID 10981648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).