N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide

C24H29N5O3 — CID 55445899

About N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide

N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 55445899) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide
• PubChem CID: 55445899
• Molecular Formula: C24H29N5O3
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.23
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide
• SMILES: CN(C)c1ccc(CN(CC2CCCO2)C(=O)CCn2nnc3ccccc3c2=O)cc1
• InChI: InChI=1S/C24H29N5O3/c1-27(2)19-11-9-18(10-12-19)16-28(17-20-6-5-15-32-20)23(30)13-14-29-24(31)21-7-3-4-8-22(21)25-26-29/h3-4,7-12,20H,5-6,13-17H2,1-2H3
• InChIKey: ZSTJFQJUUAESJI-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide (CID 55445899) is N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide is CN(C)c1ccc(CN(CC2CCCO2)C(=O)CCn2nnc3ccccc3c2=O)cc1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide?

The InChIKey is ZSTJFQJUUAESJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-27(2)19-11-9-18(10-12-19)16-28(17-20-6-5-15-32-20)23(30)13-14-29-24(31)21-7-3-4-8-22(21)25-26-29/h3-4,7-12,20H,5-6,13-17H2,1-2H3.

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide?

N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 435.53 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 55445899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).