3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C22H25N5O2 — CID 134808896

IUPAC3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCn1ccc(NC(=O)c2ccc3c(c2)NC(C)(CNCc2ccccc2)CO3)n1
InChIInChI=1S/C22H25N5O2/c1-22(14-23-13-16-6-4-3-5-7-16)15-29-19-9-8-17(12-18(19)25-22)21(28)24-20-10-11-27(2)26-20/h3-12,23,25H,13-15H2,1-2H3,(H,24,26,28)
InChIKeyDMVYNZONERHSLC-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.03
Rot. Bonds6

About 3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134808896) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134808896
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCn1ccc(NC(=O)c2ccc3c(c2)NC(C)(CNCc2ccccc2)CO3)n1
InChIInChI=1S/C22H25N5O2/c1-22(14-23-13-16-6-4-3-5-7-16)15-29-19-9-8-17(12-18(19)25-22)21(28)24-20-10-11-27(2)26-20/h3-12,23,25H,13-15H2,1-2H3,(H,24,26,28)
InChIKeyDMVYNZONERHSLC-UHFFFAOYSA-N
XLogP3.03
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134808896) is 3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is Cn1ccc(NC(=O)c2ccc3c(c2)NC(C)(CNCc2ccccc2)CO3)n1.
What is the InChIKey of 3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is DMVYNZONERHSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-22(14-23-13-16-6-4-3-5-7-16)15-29-19-9-8-17(12-18(19)25-22)21(28)24-20-10-11-27(2)26-20/h3-12,23,25H,13-15H2,1-2H3,(H,24,26,28).
What are the key properties of 3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-3-methyl-N-(1-methylpyrazol-3-yl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134808896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).