(3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H22N4O3 — CID 99943887

About (3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 99943887) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 99943887
• Molecular Formula: C21H22N4O3
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.17
• IUPAC Name: (3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C([C@@H]1COc2ccccc2O1)N(CCCn1ccnc1)Cc1ccncc1
• InChI: InChI=1S/C21H22N4O3/c26-21(20-15-27-18-4-1-2-5-19(18)28-20)25(14-17-6-8-22-9-7-17)12-3-11-24-13-10-23-16-24/h1-2,4-10,13,16,20H,3,11-12,14-15H2/t20-/m0/s1
• InChIKey: KBTWXQPZEHAYHR-FQEVSTJZSA-N
• XLogP: 2.54
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 99943887) is (3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C([C@@H]1COc2ccccc2O1)N(CCCn1ccnc1)Cc1ccncc1.

What is the InChIKey of (3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is KBTWXQPZEHAYHR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-21(20-15-27-18-4-1-2-5-19(18)28-20)25(14-17-6-8-22-9-7-17)12-3-11-24-13-10-23-16-24/h1-2,4-10,13,16,20H,3,11-12,14-15H2/t20-/m0/s1.

What are the key properties of (3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 99943887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).