5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide

C30H40ClN5O3 — CID 90469329

About 5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide

5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide (PubChem CID 90469329) has the molecular formula C30H40ClN5O3 and a molecular weight of 554.14 g/mol. Its IUPAC name is 5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide
• PubChem CID: 90469329
• Molecular Formula: C30H40ClN5O3
• Molecular Weight: 554.14 g/mol
• Exact Mass: 553.28
• IUPAC Name: 5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide
• SMILES: CCN(c1cc(Cl)cc(C(=O)NCc2c(C)n(C)[nH]c2=O)c1C)C1CCN(CCc2cccc(OC)c2)CC1
• InChI: InChI=1S/C30H40ClN5O3/c1-6-36(24-11-14-35(15-12-24)13-10-22-8-7-9-25(16-22)39-5)28-18-23(31)17-26(20(28)2)29(37)32-19-27-21(3)34(4)33-30(27)38/h7-9,16-18,24H,6,10-15,19H2,1-5H3,(H,32,37)(H,33,38)
• InChIKey: UMLYRPAHVNFZOU-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 82.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.14
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide?

The IUPAC name of 5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide (CID 90469329) is 5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide.

What is the SMILES notation for 5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide?

The canonical SMILES for 5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide is CCN(c1cc(Cl)cc(C(=O)NCc2c(C)n(C)[nH]c2=O)c1C)C1CCN(CCc2cccc(OC)c2)CC1.

What is the InChIKey of 5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide?

The InChIKey is UMLYRPAHVNFZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O3/c1-6-36(24-11-14-35(15-12-24)13-10-22-8-7-9-25(16-22)39-5)28-18-23(31)17-26(20(28)2)29(37)32-19-27-21(3)34(4)33-30(27)38/h7-9,16-18,24H,6,10-15,19H2,1-5H3,(H,32,37)(H,33,38).

What are the key properties of 5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide?

5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide has a molecular weight of 554.14 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide is sourced from PubChem (CID 90469329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).