N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide

C24H31FN4O2 — CID 47092676

IUPACN-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)NC(C)c2cc(F)ccc2N2CCN(C)CC2)cc1C
InChIInChI=1S/C24H31FN4O2/c1-16-5-6-19(13-17(16)2)24(31)26-15-23(30)27-18(3)21-14-20(25)7-8-22(21)29-11-9-28(4)10-12-29/h5-8,13-14,18H,9-12,15H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyYMLJJKUNGUHJNS-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.80
Rot. Bonds6

About N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide

N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide (PubChem CID 47092676) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide
PubChem CID47092676
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC NameN-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(=O)NC(C)c2cc(F)ccc2N2CCN(C)CC2)cc1C
InChIInChI=1S/C24H31FN4O2/c1-16-5-6-19(13-17(16)2)24(31)26-15-23(30)27-18(3)21-14-20(25)7-8-22(21)29-11-9-28(4)10-12-29/h5-8,13-14,18H,9-12,15H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyYMLJJKUNGUHJNS-UHFFFAOYSA-N
XLogP2.80
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide (CID 47092676) is N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCC(=O)NC(C)c2cc(F)ccc2N2CCN(C)CC2)cc1C.
What is the InChIKey of N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide?
The InChIKey is YMLJJKUNGUHJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-16-5-6-19(13-17(16)2)24(31)26-15-23(30)27-18(3)21-14-20(25)7-8-22(21)29-11-9-28(4)10-12-29/h5-8,13-14,18H,9-12,15H2,1-4H3,(H,26,31)(H,27,30).
What are the key properties of N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide?
N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide has a molecular weight of 426.54 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 47092676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).