3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide

C26H29N5O3 — CID 110150714

IUPAC3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C2CN(C(=O)c3cccnc3Nc3cccc(OC)c3)CCN2C)c1
InChIInChI=1S/C26H29N5O3/c1-27-25(32)19-8-4-7-18(15-19)23-17-31(14-13-30(23)2)26(33)22-11-6-12-28-24(22)29-20-9-5-10-21(16-20)34-3/h4-12,15-16,23H,13-14,17H2,1-3H3,(H,27,32)(H,28,29)
InChIKeyDZPCNWMNOSAOTM-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.32
Rot. Bonds6

About 3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide

3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide (PubChem CID 110150714) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
PubChem CID110150714
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C2CN(C(=O)c3cccnc3Nc3cccc(OC)c3)CCN2C)c1
InChIInChI=1S/C26H29N5O3/c1-27-25(32)19-8-4-7-18(15-19)23-17-31(14-13-30(23)2)26(33)22-11-6-12-28-24(22)29-20-9-5-10-21(16-20)34-3/h4-12,15-16,23H,13-14,17H2,1-3H3,(H,27,32)(H,28,29)
InChIKeyDZPCNWMNOSAOTM-UHFFFAOYSA-N
XLogP3.32
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
The IUPAC name of 3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide (CID 110150714) is 3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc(C2CN(C(=O)c3cccnc3Nc3cccc(OC)c3)CCN2C)c1.
What is the InChIKey of 3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
The InChIKey is DZPCNWMNOSAOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-27-25(32)19-8-4-7-18(15-19)23-17-31(14-13-30(23)2)26(33)22-11-6-12-28-24(22)29-20-9-5-10-21(16-20)34-3/h4-12,15-16,23H,13-14,17H2,1-3H3,(H,27,32)(H,28,29).
What are the key properties of 3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide has a molecular weight of 459.55 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-methoxyanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 110150714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).