N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide

C25H35N5O3 — CID 67670015

About N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide

N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide (PubChem CID 67670015) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide
• PubChem CID: 67670015
• Molecular Formula: C25H35N5O3
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.27
• IUPAC Name: N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide
• SMILES: CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC(CO)C(C)C)cc2)CC1
• InChI: InChI=1S/C25H35N5O3/c1-17(2)22(16-31)28-24(32)19-7-9-20(10-8-19)25(33)30-14-12-29(13-15-30)23-21(27-18(3)4)6-5-11-26-23/h5-11,17-18,22,27,31H,12-16H2,1-4H3,(H,28,32)
• InChIKey: OWMPTHDVNVFMFO-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide?

The IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide (CID 67670015) is N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide.

What is the SMILES notation for N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide?

The canonical SMILES for N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide is CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC(CO)C(C)C)cc2)CC1.

What is the InChIKey of N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide?

The InChIKey is OWMPTHDVNVFMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-17(2)22(16-31)28-24(32)19-7-9-20(10-8-19)25(33)30-14-12-29(13-15-30)23-21(27-18(3)4)6-5-11-26-23/h5-11,17-18,22,27,31H,12-16H2,1-4H3,(H,28,32).

What are the key properties of N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide?

N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide has a molecular weight of 453.59 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-hydroxy-3-methylbutan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide is sourced from PubChem (CID 67670015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).