4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

C22H26N4O3 — CID 90290908

About 4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 90290908) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
• PubChem CID: 90290908
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
• SMILES: NC(C(=O)NC1COc2ccccc21)C1CCC(C(=O)Nc2ccncc2)CC1
• InChI: InChI=1S/C22H26N4O3/c23-20(22(28)26-18-13-29-19-4-2-1-3-17(18)19)14-5-7-15(8-6-14)21(27)25-16-9-11-24-12-10-16/h1-4,9-12,14-15,18,20H,5-8,13,23H2,(H,26,28)(H,24,25,27)
• InChIKey: CAVXOYZRFMBVPD-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?

The IUPAC name of 4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 90290908) is 4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is NC(C(=O)NC1COc2ccccc21)C1CCC(C(=O)Nc2ccncc2)CC1.

What is the InChIKey of 4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?

The InChIKey is CAVXOYZRFMBVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c23-20(22(28)26-18-13-29-19-4-2-1-3-17(18)19)14-5-7-15(8-6-14)21(27)25-16-9-11-24-12-10-16/h1-4,9-12,14-15,18,20H,5-8,13,23H2,(H,26,28)(H,24,25,27).

What are the key properties of 4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?

4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-amino-2-(2,3-dihydro-1-benzofuran-3-ylamino)-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 90290908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).