(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide

C23H26ClN3O3 — CID 67845303

IUPAC(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide
SMILESCC(N[C@H](C(=O)NC(=O)N(C)c1ccccc1)C(C)C)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H26ClN3O3/c1-14(2)21(22(28)26-23(29)27(4)18-8-6-5-7-9-18)25-15(3)20-13-16-12-17(24)10-11-19(16)30-20/h5-15,21,25H,1-4H3,(H,26,28,29)/t15?,21-/m0/s1
InChIKeyPXESRZQNRPWWII-FXMQYSIJSA-N
MW427.93 g/mol
LogP5.13
Rot. Bonds6

About (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide

(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide (PubChem CID 67845303) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide
PubChem CID67845303
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide
SMILESCC(N[C@H](C(=O)NC(=O)N(C)c1ccccc1)C(C)C)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H26ClN3O3/c1-14(2)21(22(28)26-23(29)27(4)18-8-6-5-7-9-18)25-15(3)20-13-16-12-17(24)10-11-19(16)30-20/h5-15,21,25H,1-4H3,(H,26,28,29)/t15?,21-/m0/s1
InChIKeyPXESRZQNRPWWII-FXMQYSIJSA-N
XLogP5.13
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide?
The IUPAC name of (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide (CID 67845303) is (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide.
What is the SMILES notation for (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide?
The canonical SMILES for (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide is CC(N[C@H](C(=O)NC(=O)N(C)c1ccccc1)C(C)C)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide?
The InChIKey is PXESRZQNRPWWII-FXMQYSIJSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-14(2)21(22(28)26-23(29)27(4)18-8-6-5-7-9-18)25-15(3)20-13-16-12-17(24)10-11-19(16)30-20/h5-15,21,25H,1-4H3,(H,26,28,29)/t15?,21-/m0/s1.
What are the key properties of (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide?
(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide has a molecular weight of 427.93 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide is sourced from PubChem (CID 67845303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).