(2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide

C24H31N3O4 — CID 67594077

IUPAC(2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide
SMILESCCN(CC)C(COC)c1ccc(O[C@H]2CC(=O)N2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C24H31N3O4/c1-4-26(5-2)21(17-30-3)19-11-13-20(14-12-19)31-23-15-22(28)27(23)24(29)25-16-18-9-7-6-8-10-18/h6-14,21,23H,4-5,15-17H2,1-3H3,(H,25,29)/t21?,23-/m0/s1
InChIKeyFFYFEMGVRLJYQI-YANBTOMASA-N
MW425.53 g/mol
LogP3.56
Rot. Bonds10

About (2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide

(2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide (PubChem CID 67594077) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide
PubChem CID67594077
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name(2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide
SMILESCCN(CC)C(COC)c1ccc(O[C@H]2CC(=O)N2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C24H31N3O4/c1-4-26(5-2)21(17-30-3)19-11-13-20(14-12-19)31-23-15-22(28)27(23)24(29)25-16-18-9-7-6-8-10-18/h6-14,21,23H,4-5,15-17H2,1-3H3,(H,25,29)/t21?,23-/m0/s1
InChIKeyFFYFEMGVRLJYQI-YANBTOMASA-N
XLogP3.56
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide?
The IUPAC name of (2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide (CID 67594077) is (2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide?
The canonical SMILES for (2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide is CCN(CC)C(COC)c1ccc(O[C@H]2CC(=O)N2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide?
The InChIKey is FFYFEMGVRLJYQI-YANBTOMASA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-26(5-2)21(17-30-3)19-11-13-20(14-12-19)31-23-15-22(28)27(23)24(29)25-16-18-9-7-6-8-10-18/h6-14,21,23H,4-5,15-17H2,1-3H3,(H,25,29)/t21?,23-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide?
(2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[4-[1-(diethylamino)-2-methoxyethyl]phenoxy]-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 67594077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).