N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide

C27H33N5O2 — CID 141482476

IUPACN-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(NN4CCN(C)CC4)c3)c2)cc1
InChIInChI=1S/C27H33N5O2/c1-20-7-9-22(10-8-20)19-29-27(33)24-6-4-5-23(17-24)21(2)34-25-11-12-28-26(18-25)30-32-15-13-31(3)14-16-32/h4-12,17-18,21H,13-16,19H2,1-3H3,(H,28,30)(H,29,33)
InChIKeyZXJVFJFMSDXHJO-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.03
Rot. Bonds8

About N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide

N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide (PubChem CID 141482476) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide
PubChem CID141482476
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(NN4CCN(C)CC4)c3)c2)cc1
InChIInChI=1S/C27H33N5O2/c1-20-7-9-22(10-8-20)19-29-27(33)24-6-4-5-23(17-24)21(2)34-25-11-12-28-26(18-25)30-32-15-13-31(3)14-16-32/h4-12,17-18,21H,13-16,19H2,1-3H3,(H,28,30)(H,29,33)
InChIKeyZXJVFJFMSDXHJO-UHFFFAOYSA-N
XLogP4.03
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide (CID 141482476) is N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide is Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(NN4CCN(C)CC4)c3)c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide?
The InChIKey is ZXJVFJFMSDXHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-20-7-9-22(10-8-20)19-29-27(33)24-6-4-5-23(17-24)21(2)34-25-11-12-28-26(18-25)30-32-15-13-31(3)14-16-32/h4-12,17-18,21H,13-16,19H2,1-3H3,(H,28,30)(H,29,33).
What are the key properties of N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide?
N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide has a molecular weight of 459.59 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide is sourced from PubChem (CID 141482476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).