N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide

C24H28N4O2 — CID 23729271

IUPACN-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide
SMILESCCN(C(=O)CCCc1ccccc1)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C24H28N4O2/c1-2-28(24(29)10-6-9-19-7-4-3-5-8-19)21-11-12-23-22(15-21)27(13-14-30-23)17-20-16-25-18-26-20/h3-5,7-8,11-12,15-16,18H,2,6,9-10,13-14,17H2,1H3,(H,25,26)
InChIKeyNSTNAAIBPFGTFY-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.18
Rot. Bonds8

About N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide

N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide (PubChem CID 23729271) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide
PubChem CID23729271
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide
SMILESCCN(C(=O)CCCc1ccccc1)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C24H28N4O2/c1-2-28(24(29)10-6-9-19-7-4-3-5-8-19)21-11-12-23-22(15-21)27(13-14-30-23)17-20-16-25-18-26-20/h3-5,7-8,11-12,15-16,18H,2,6,9-10,13-14,17H2,1H3,(H,25,26)
InChIKeyNSTNAAIBPFGTFY-UHFFFAOYSA-N
XLogP4.18
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide?
The IUPAC name of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide (CID 23729271) is N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide.
What is the SMILES notation for N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide?
The canonical SMILES for N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide is CCN(C(=O)CCCc1ccccc1)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide?
The InChIKey is NSTNAAIBPFGTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-2-28(24(29)10-6-9-19-7-4-3-5-8-19)21-11-12-23-22(15-21)27(13-14-30-23)17-20-16-25-18-26-20/h3-5,7-8,11-12,15-16,18H,2,6,9-10,13-14,17H2,1H3,(H,25,26).
What are the key properties of N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide?
N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide has a molecular weight of 404.51 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-4-phenylbutanamide is sourced from PubChem (CID 23729271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).