acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline

C45H54Cl2N10O6 — CID 157063367

About acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline

acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline (PubChem CID 157063367) has the molecular formula C45H54Cl2N10O6 and a molecular weight of 901.90 g/mol. Its IUPAC name is acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline.

Molecular Properties

• Compound Name: acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline
• PubChem CID: 157063367
• Molecular Formula: C45H54Cl2N10O6
• Molecular Weight: 901.90 g/mol
• Exact Mass: 900.36
• IUPAC Name: acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline
• SMILES: CC(=O)Nc1cccnc1Cl.CC(=O)OC(C)=O.Cc1nc2cccnc2n1-c1ccc(CN2CCOCC2)cc1.Nc1ccc(CN2CCOCC2)cc1.Nc1cccnc1Cl
• InChI: InChI=1S/C18H20N4O.C11H16N2O.C7H7ClN2O.C5H5ClN2.C4H6O3/c1-14-20-17-3-2-8-19-18(17)22(14)16-6-4-15(5-7-16)13-21-9-11-23-12-10-21;12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13;1-5(11)10-6-3-2-4-9-7(6)8;6-5-4(7)2-1-3-8-5;1-3(5)7-4(2)6/h2-8H,9-13H2,1H3;1-4H,5-9,12H2;2-4H,1H3,(H,10,11);1-3H,7H2;1-2H3
• InChIKey: ABOVKPLHFDZEOE-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 205.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.90
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline?

The IUPAC name of acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline (CID 157063367) is acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline.

What is the SMILES notation for acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline?

The canonical SMILES for acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline is CC(=O)Nc1cccnc1Cl.CC(=O)OC(C)=O.Cc1nc2cccnc2n1-c1ccc(CN2CCOCC2)cc1.Nc1ccc(CN2CCOCC2)cc1.Nc1cccnc1Cl.

What is the InChIKey of acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline?

The InChIKey is ABOVKPLHFDZEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O.C11H16N2O.C7H7ClN2O.C5H5ClN2.C4H6O3/c1-14-20-17-3-2-8-19-18(17)22(14)16-6-4-15(5-7-16)13-21-9-11-23-12-10-21;12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13;1-5(11)10-6-3-2-4-9-7(6)8;6-5-4(7)2-1-3-8-5;1-3(5)7-4(2)6/h2-8H,9-13H2,1H3;1-4H,5-9,12H2;2-4H,1H3,(H,10,11);1-3H,7H2;1-2H3.

What are the key properties of acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline?

acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline has a molecular weight of 901.90 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;2-chloropyridin-3-amine;N-(2-chloro-3-pyridinyl)acetamide;4-[[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine;4-(morpholin-4-ylmethyl)aniline is sourced from PubChem (CID 157063367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).