N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C30H45FN6O — CID 146488057

About N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146488057) has the molecular formula C30H45FN6O and a molecular weight of 524.73 g/mol. Its IUPAC name is N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• PubChem CID: 146488057
• Molecular Formula: C30H45FN6O
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.36
• IUPAC Name: N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(C2CC2)C2CC(C)CCN2C)cc(C2C(C)CC(F)CN2C)c1
• InChI: InChI=1S/C30H45FN6O/c1-19-8-9-34(3)26(12-19)27(22-6-7-22)33-29(38)24-15-21(17-37-11-10-35(4)30(37)32)14-23(16-24)28-20(2)13-25(31)18-36(28)5/h10-11,14-16,19-20,22,25-28,32H,6-9,12-13,17-18H2,1-5H3,(H,33,38)/b32-30+
• InChIKey: DDLDGNZZFCPTAG-NHQGMKOOSA-N
• XLogP: 3.94
• TPSA: 69.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The IUPAC name of N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146488057) is N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

What is the SMILES notation for N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The canonical SMILES for N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(C2CC2)C2CC(C)CCN2C)cc(C2C(C)CC(F)CN2C)c1.

What is the InChIKey of N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The InChIKey is DDLDGNZZFCPTAG-NHQGMKOOSA-N. The full InChI is InChI=1S/C30H45FN6O/c1-19-8-9-34(3)26(12-19)27(22-6-7-22)33-29(38)24-15-21(17-37-11-10-35(4)30(37)32)14-23(16-24)28-20(2)13-25(31)18-36(28)5/h10-11,14-16,19-20,22,25-28,32H,6-9,12-13,17-18H2,1-5H3,(H,33,38)/b32-30+.

What are the key properties of N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 524.73 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl-(1,4-dimethylpiperidin-2-yl)methyl]-3-(5-fluoro-1,3-dimethylpiperidin-2-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146488057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).