2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide

C20H21N3O4 — CID 97280412

About 2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide

2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 97280412) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 97280412
• Molecular Formula: C20H21N3O4
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.15
• IUPAC Name: 2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide
• SMILES: COc1ccc2c(c1)OC[C@H](CNC(=O)c1ccc3nc(CO)[nH]c3c1)C2
• InChI: InChI=1S/C20H21N3O4/c1-26-15-4-2-13-6-12(11-27-18(13)8-15)9-21-20(25)14-3-5-16-17(7-14)23-19(10-24)22-16/h2-5,7-8,12,24H,6,9-11H2,1H3,(H,21,25)(H,22,23)/t12-/m0/s1
• InChIKey: OGHUVQKVJGYQFV-LBPRGKRZSA-N
• XLogP: 2.04
• TPSA: 96.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide (CID 97280412) is 2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide is COc1ccc2c(c1)OC[C@H](CNC(=O)c1ccc3nc(CO)[nH]c3c1)C2.

What is the InChIKey of 2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is OGHUVQKVJGYQFV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-26-15-4-2-13-6-12(11-27-18(13)8-15)9-21-20(25)14-3-5-16-17(7-14)23-19(10-24)22-16/h2-5,7-8,12,24H,6,9-11H2,1H3,(H,21,25)(H,22,23)/t12-/m0/s1.

What are the key properties of 2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide?

2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 97280412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).