N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide

C27H31N5O2 — CID 110151359

IUPACN-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide
SMILESCNC(=O)c1cccc(C2CN(C(=O)c3ccc(C)c(NCc4ccncc4)c3)CCN2C)c1
InChIInChI=1S/C27H31N5O2/c1-19-7-8-23(16-24(19)30-17-20-9-11-29-12-10-20)27(34)32-14-13-31(3)25(18-32)21-5-4-6-22(15-21)26(33)28-2/h4-12,15-16,25,30H,13-14,17-18H2,1-3H3,(H,28,33)
InChIKeySYYLQOSEZVGUDW-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.49
Rot. Bonds6

About N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide

N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide (PubChem CID 110151359) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide
PubChem CID110151359
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide
SMILESCNC(=O)c1cccc(C2CN(C(=O)c3ccc(C)c(NCc4ccncc4)c3)CCN2C)c1
InChIInChI=1S/C27H31N5O2/c1-19-7-8-23(16-24(19)30-17-20-9-11-29-12-10-20)27(34)32-14-13-31(3)25(18-32)21-5-4-6-22(15-21)26(33)28-2/h4-12,15-16,25,30H,13-14,17-18H2,1-3H3,(H,28,33)
InChIKeySYYLQOSEZVGUDW-UHFFFAOYSA-N
XLogP3.49
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide?
The IUPAC name of N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide (CID 110151359) is N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide.
What is the SMILES notation for N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide?
The canonical SMILES for N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide is CNC(=O)c1cccc(C2CN(C(=O)c3ccc(C)c(NCc4ccncc4)c3)CCN2C)c1.
What is the InChIKey of N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide?
The InChIKey is SYYLQOSEZVGUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-19-7-8-23(16-24(19)30-17-20-9-11-29-12-10-20)27(34)32-14-13-31(3)25(18-32)21-5-4-6-22(15-21)26(33)28-2/h4-12,15-16,25,30H,13-14,17-18H2,1-3H3,(H,28,33).
What are the key properties of N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide?
N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide has a molecular weight of 457.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide is sourced from PubChem (CID 110151359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).