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

C21H22N4O2 — CID 23729410

IUPACN-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
SMILESO=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)NCc1ccccc1
InChIInChI=1S/C21H22N4O2/c26-21(23-12-16-4-2-1-3-5-16)11-17-6-7-20-19(10-17)25(8-9-27-20)14-18-13-22-15-24-18/h1-7,10,13,15H,8-9,11-12,14H2,(H,22,24)(H,23,26)
InChIKeyZJKQKTSUKYWZQN-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.67
Rot. Bonds6

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

N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide (PubChem CID 23729410) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
PubChem CID23729410
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
SMILESO=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)NCc1ccccc1
InChIInChI=1S/C21H22N4O2/c26-21(23-12-16-4-2-1-3-5-16)11-17-6-7-20-19(10-17)25(8-9-27-20)14-18-13-22-15-24-18/h1-7,10,13,15H,8-9,11-12,14H2,(H,22,24)(H,23,26)
InChIKeyZJKQKTSUKYWZQN-UHFFFAOYSA-N
XLogP2.67
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide (CID 23729410) is N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide is O=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide?
The InChIKey is ZJKQKTSUKYWZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(23-12-16-4-2-1-3-5-16)11-17-6-7-20-19(10-17)25(8-9-27-20)14-18-13-22-15-24-18/h1-7,10,13,15H,8-9,11-12,14H2,(H,22,24)(H,23,26).
What are the key properties of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide?
N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide has a molecular weight of 362.43 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide is sourced from PubChem (CID 23729410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).