N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide

C25H30N4O3 — CID 36565579

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCN3C(=O)c4ccc(C)cc4C3=O)c(C)c2)CC1
InChIInChI=1S/C25H30N4O3/c1-4-27-11-13-28(14-12-27)19-6-8-22(18(3)16-19)26-23(30)9-10-29-24(31)20-7-5-17(2)15-21(20)25(29)32/h5-8,15-16H,4,9-14H2,1-3H3,(H,26,30)
InChIKeyQONTZSVOSSXXRQ-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.07
Rot. Bonds6

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 36565579) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID36565579
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCN3C(=O)c4ccc(C)cc4C3=O)c(C)c2)CC1
InChIInChI=1S/C25H30N4O3/c1-4-27-11-13-28(14-12-27)19-6-8-22(18(3)16-19)26-23(30)9-10-29-24(31)20-7-5-17(2)15-21(20)25(29)32/h5-8,15-16H,4,9-14H2,1-3H3,(H,26,30)
InChIKeyQONTZSVOSSXXRQ-UHFFFAOYSA-N
XLogP3.07
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide (CID 36565579) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide is CCN1CCN(c2ccc(NC(=O)CCN3C(=O)c4ccc(C)cc4C3=O)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is QONTZSVOSSXXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-4-27-11-13-28(14-12-27)19-6-8-22(18(3)16-19)26-23(30)9-10-29-24(31)20-7-5-17(2)15-21(20)25(29)32/h5-8,15-16H,4,9-14H2,1-3H3,(H,26,30).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 434.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 36565579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).