2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate

C52H52Cl2N10O7 — CID 158000712

About 2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate

2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate (PubChem CID 158000712) has the molecular formula C52H52Cl2N10O7 and a molecular weight of 999.96 g/mol. Its IUPAC name is 2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate
• PubChem CID: 158000712
• Molecular Formula: C52H52Cl2N10O7
• Molecular Weight: 999.96 g/mol
• Exact Mass: 998.34
• IUPAC Name: 2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate
• SMILES: C.COC(=O)c1cn(-c2ccnc(Nc3ccc4c(c3)CCO4)c2)cn1.NC(CO)c1cccc(Cl)c1.O=C(NC(CO)c1cccc(Cl)c1)c1cn(-c2ccnc(Nc3ccc4c(c3)CCO4)c2)cn1
• InChI: InChI=1S/C25H22ClN5O3.C18H16N4O3.C8H10ClNO.CH4/c26-18-3-1-2-16(10-18)22(14-32)30-25(33)21-13-31(15-28-21)20-6-8-27-24(12-20)29-19-4-5-23-17(11-19)7-9-34-23;1-24-18(23)15-10-22(11-20-15)14-4-6-19-17(9-14)21-13-2-3-16-12(8-13)5-7-25-16;9-7-3-1-2-6(4-7)8(10)5-11;/h1-6,8,10-13,15,22,32H,7,9,14H2,(H,27,29)(H,30,33);2-4,6,8-11H,5,7H2,1H3,(H,19,21);1-4,8,11H,5,10H2;1H4
• InChIKey: FDRUYDLSTQCXPC-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 225.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	999.96
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate?

The IUPAC name of 2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate (CID 158000712) is 2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate.

What is the SMILES notation for 2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate?

The canonical SMILES for 2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate is C.COC(=O)c1cn(-c2ccnc(Nc3ccc4c(c3)CCO4)c2)cn1.NC(CO)c1cccc(Cl)c1.O=C(NC(CO)c1cccc(Cl)c1)c1cn(-c2ccnc(Nc3ccc4c(c3)CCO4)c2)cn1.

What is the InChIKey of 2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate?

The InChIKey is FDRUYDLSTQCXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3.C18H16N4O3.C8H10ClNO.CH4/c26-18-3-1-2-16(10-18)22(14-32)30-25(33)21-13-31(15-28-21)20-6-8-27-24(12-20)29-19-4-5-23-17(11-19)7-9-34-23;1-24-18(23)15-10-22(11-20-15)14-4-6-19-17(9-14)21-13-2-3-16-12(8-13)5-7-25-16;9-7-3-1-2-6(4-7)8(10)5-11;/h1-6,8,10-13,15,22,32H,7,9,14H2,(H,27,29)(H,30,33);2-4,6,8-11H,5,7H2,1H3,(H,19,21);1-4,8,11H,5,10H2;1H4.

What are the key properties of 2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate?

2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate has a molecular weight of 999.96 g/mol, XLogP of 8.76, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(3-chlorophenyl)ethanol;N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxamide;methane;methyl 1-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-4-pyridinyl]imidazole-4-carboxylate is sourced from PubChem (CID 158000712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).