4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide

C24H29N3O4 — CID 56562872

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCOc2ccccc21)NCc1cccc(CN2CCOCC2)c1
InChIInChI=1S/C24H29N3O4/c28-23(8-9-24(29)27-12-15-31-22-7-2-1-6-21(22)27)25-17-19-4-3-5-20(16-19)18-26-10-13-30-14-11-26/h1-7,16H,8-15,17-18H2,(H,25,28)
InChIKeyVGPTXMJUPOMHHX-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.34
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide (PubChem CID 56562872) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
PubChem CID56562872
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCOc2ccccc21)NCc1cccc(CN2CCOCC2)c1
InChIInChI=1S/C24H29N3O4/c28-23(8-9-24(29)27-12-15-31-22-7-2-1-6-21(22)27)25-17-19-4-3-5-20(16-19)18-26-10-13-30-14-11-26/h1-7,16H,8-15,17-18H2,(H,25,28)
InChIKeyVGPTXMJUPOMHHX-UHFFFAOYSA-N
XLogP2.34
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
CID 56559579
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]butanamide
CID 56567608
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 6625516
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 56567681
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide
CID 56567258
3-[[benzyl(methyl)carbamoyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 56512786
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 56564447
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 56564288
2-(2-fluorophenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 94136673
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559617
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 56563123

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide (CID 56562872) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide is O=C(CCC(=O)N1CCOc2ccccc21)NCc1cccc(CN2CCOCC2)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide?
The InChIKey is VGPTXMJUPOMHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c28-23(8-9-24(29)27-12-15-31-22-7-2-1-6-21(22)27)25-17-19-4-3-5-20(16-19)18-26-10-13-30-14-11-26/h1-7,16H,8-15,17-18H2,(H,25,28).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide has a molecular weight of 423.51 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 56562872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).