(2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide

C30H37N3O4 — CID 10119660

IUPAC(2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
SMILESCCO[C@@H](Cc1ccc(NCCCN2CCOc3ccccc32)cc1)C(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C30H37N3O4/c1-2-36-29(30(35)32-26(22-34)24-9-4-3-5-10-24)21-23-13-15-25(16-14-23)31-17-8-18-33-19-20-37-28-12-7-6-11-27(28)33/h3-7,9-16,26,29,31,34H,2,8,17-22H2,1H3,(H,32,35)/t26-,29-/m0/s1
InChIKeyXDEBGIWXCJQIBN-WNJJXGMVSA-N
MW503.64 g/mol
LogP4.18
Rot. Bonds13

About (2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide

(2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide (PubChem CID 10119660) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
PubChem CID10119660
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name(2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
SMILESCCO[C@@H](Cc1ccc(NCCCN2CCOc3ccccc32)cc1)C(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C30H37N3O4/c1-2-36-29(30(35)32-26(22-34)24-9-4-3-5-10-24)21-23-13-15-25(16-14-23)31-17-8-18-33-19-20-37-28-12-7-6-11-27(28)33/h3-7,9-16,26,29,31,34H,2,8,17-22H2,1H3,(H,32,35)/t26-,29-/m0/s1
InChIKeyXDEBGIWXCJQIBN-WNJJXGMVSA-N
XLogP4.18
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide?
The IUPAC name of (2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide (CID 10119660) is (2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide.
What is the SMILES notation for (2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide?
The canonical SMILES for (2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide is CCO[C@@H](Cc1ccc(NCCCN2CCOc3ccccc32)cc1)C(=O)N[C@@H](CO)c1ccccc1.
What is the InChIKey of (2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide?
The InChIKey is XDEBGIWXCJQIBN-WNJJXGMVSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-2-36-29(30(35)32-26(22-34)24-9-4-3-5-10-24)21-23-13-15-25(16-14-23)31-17-8-18-33-19-20-37-28-12-7-6-11-27(28)33/h3-7,9-16,26,29,31,34H,2,8,17-22H2,1H3,(H,32,35)/t26-,29-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide?
(2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide has a molecular weight of 503.64 g/mol, XLogP of 4.18, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]-2-ethoxy-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide is sourced from PubChem (CID 10119660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).