N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

C25H30N4O3 — CID 3236387

IUPACN-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
SMILESCCN(CCCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C25H30N4O3/c1-2-28(21-10-4-3-5-11-21)17-8-15-26-23(30)13-16-27-24(31)19-29-18-14-20-9-6-7-12-22(20)25(29)32/h3-7,9-12,14,18H,2,8,13,15-17,19H2,1H3,(H,26,30)(H,27,31)
InChIKeySXTNWSISJGURIM-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.54
Rot. Bonds11

About N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide (PubChem CID 3236387) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
PubChem CID3236387
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
SMILESCCN(CCCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C25H30N4O3/c1-2-28(21-10-4-3-5-11-21)17-8-15-26-23(30)13-16-27-24(31)19-29-18-14-20-9-6-7-12-22(20)25(29)32/h3-7,9-12,14,18H,2,8,13,15-17,19H2,1H3,(H,26,30)(H,27,31)
InChIKeySXTNWSISJGURIM-UHFFFAOYSA-N
XLogP2.54
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
The IUPAC name of N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide (CID 3236387) is N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
The canonical SMILES for N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide is CCN(CCCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccccc1.
What is the InChIKey of N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
The InChIKey is SXTNWSISJGURIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-2-28(21-10-4-3-5-11-21)17-8-15-26-23(30)13-16-27-24(31)19-29-18-14-20-9-6-7-12-22(20)25(29)32/h3-7,9-12,14,18H,2,8,13,15-17,19H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide has a molecular weight of 434.54 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethylanilino)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide is sourced from PubChem (CID 3236387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).