3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C18H23N5O3 — CID 56758361

IUPAC3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NCc1ncc[nH]1)CO2
InChIInChI=1S/C18H23N5O3/c1-22(2)18(25)12-4-5-15-14(8-12)23(3)13(11-26-15)9-17(24)21-10-16-19-6-7-20-16/h4-8,13H,9-11H2,1-3H3,(H,19,20)(H,21,24)
InChIKeyQBCCISYHHYLVLQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.02
Rot. Bonds5

About 3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 56758361) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID56758361
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NCc1ncc[nH]1)CO2
InChIInChI=1S/C18H23N5O3/c1-22(2)18(25)12-4-5-15-14(8-12)23(3)13(11-26-15)9-17(24)21-10-16-19-6-7-20-16/h4-8,13H,9-11H2,1-3H3,(H,19,20)(H,21,24)
InChIKeyQBCCISYHHYLVLQ-UHFFFAOYSA-N
XLogP1.02
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 56758361) is 3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NCc1ncc[nH]1)CO2.
What is the InChIKey of 3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is QBCCISYHHYLVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-22(2)18(25)12-4-5-15-14(8-12)23(3)13(11-26-15)9-17(24)21-10-16-19-6-7-20-16/h4-8,13H,9-11H2,1-3H3,(H,19,20)(H,21,24).
What are the key properties of 3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 56758361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).