4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide

C27H31ClN4O4 — CID 159272609

About 4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 159272609) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is 4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 159272609
• Molecular Formula: C27H31ClN4O4
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.20
• IUPAC Name: 4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3cc(C)c(Cl)cc3OCCN(C)C)cc2)ccn1
• InChI: InChI=1S/C27H31ClN4O4/c1-18-15-23(25(17-22(18)28)35-14-13-32(3)4)31-26(33)10-7-19-5-8-20(9-6-19)36-21-11-12-30-24(16-21)27(34)29-2/h5-6,8-9,11-12,15-17H,7,10,13-14H2,1-4H3,(H,29,34)(H,31,33)
• InChIKey: KXXAEUWHCUWFOT-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 159272609) is 4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3cc(C)c(Cl)cc3OCCN(C)C)cc2)ccn1.

What is the InChIKey of 4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is KXXAEUWHCUWFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-18-15-23(25(17-22(18)28)35-14-13-32(3)4)31-26(33)10-7-19-5-8-20(9-6-19)36-21-11-12-30-24(16-21)27(34)29-2/h5-6,8-9,11-12,15-17H,7,10,13-14H2,1-4H3,(H,29,34)(H,31,33).

What are the key properties of 4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide?

4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 511.02 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 159272609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).