N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide

C37H37N5O2 — CID 24753118

IUPACN-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccc3ccccc3c2)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C37H37N5O2/c38-33-12-6-7-13-34(33)40-36(43)30-16-14-29(15-17-30)35(37(44)39-32-19-18-28-10-4-5-11-31(28)26-32)42-24-22-41(23-25-42)21-20-27-8-2-1-3-9-27/h1-19,26,35H,20-25,38H2,(H,39,44)(H,40,43)
InChIKeyYBTFCJQIFFETRP-UHFFFAOYSA-N
MW583.74 g/mol
LogP6.21
Rot. Bonds9

About N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide

N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 24753118) has the molecular formula C37H37N5O2 and a molecular weight of 583.74 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide
PubChem CID24753118
Molecular FormulaC37H37N5O2
Molecular Weight583.74 g/mol
Exact Mass583.29
IUPAC NameN-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccc3ccccc3c2)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C37H37N5O2/c38-33-12-6-7-13-34(33)40-36(43)30-16-14-29(15-17-30)35(37(44)39-32-19-18-28-10-4-5-11-31(28)26-32)42-24-22-41(23-25-42)21-20-27-8-2-1-3-9-27/h1-19,26,35H,20-25,38H2,(H,39,44)(H,40,43)
InChIKeyYBTFCJQIFFETRP-UHFFFAOYSA-N
XLogP6.21
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide (CID 24753118) is N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccc3ccccc3c2)N2CCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is YBTFCJQIFFETRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O2/c38-33-12-6-7-13-34(33)40-36(43)30-16-14-29(15-17-30)35(37(44)39-32-19-18-28-10-4-5-11-31(28)26-32)42-24-22-41(23-25-42)21-20-27-8-2-1-3-9-27/h1-19,26,35H,20-25,38H2,(H,39,44)(H,40,43).
What are the key properties of N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide?
N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 583.74 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 24753118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).