(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide

C31H45N3O4 — CID 18391833

IUPAC(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(CN(CC)CCOC)cc1)c1ccc(C)cc1
InChIInChI=1S/C31H45N3O4/c1-7-11-27(25-16-12-23(5)13-17-25)32-30(36)34-28(35)31(8-2,9-3)29(34)38-26-18-14-24(15-19-26)22-33(10-4)20-21-37-6/h12-19,27,29H,7-11,20-22H2,1-6H3,(H,32,36)/t27-,29+/m1/s1
InChIKeyMJHURQINMWDWTA-PXJZQJOASA-N
MW523.72 g/mol
LogP6.07
Rot. Bonds14

About (2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide

(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide (PubChem CID 18391833) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is (2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
PubChem CID18391833
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Name(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(CN(CC)CCOC)cc1)c1ccc(C)cc1
InChIInChI=1S/C31H45N3O4/c1-7-11-27(25-16-12-23(5)13-17-25)32-30(36)34-28(35)31(8-2,9-3)29(34)38-26-18-14-24(15-19-26)22-33(10-4)20-21-37-6/h12-19,27,29H,7-11,20-22H2,1-6H3,(H,32,36)/t27-,29+/m1/s1
InChIKeyMJHURQINMWDWTA-PXJZQJOASA-N
XLogP6.07
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The IUPAC name of (2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide (CID 18391833) is (2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for (2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The canonical SMILES for (2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide is CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(CN(CC)CCOC)cc1)c1ccc(C)cc1.
What is the InChIKey of (2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The InChIKey is MJHURQINMWDWTA-PXJZQJOASA-N. The full InChI is InChI=1S/C31H45N3O4/c1-7-11-27(25-16-12-23(5)13-17-25)32-30(36)34-28(35)31(8-2,9-3)29(34)38-26-18-14-24(15-19-26)22-33(10-4)20-21-37-6/h12-19,27,29H,7-11,20-22H2,1-6H3,(H,32,36)/t27-,29+/m1/s1.
What are the key properties of (2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide has a molecular weight of 523.72 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 18391833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).