N-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide

C31H33N5O2 — CID 24753298

IUPACN-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide
SMILESCN1CCN(C(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)Nc2ccc3ccccc3c2)CC1
InChIInChI=1S/C31H33N5O2/c1-35-16-18-36(19-17-35)29(31(38)33-26-15-14-23-6-2-3-7-25(23)21-26)20-22-10-12-24(13-11-22)30(37)34-28-9-5-4-8-27(28)32/h2-15,21,29H,16-20,32H2,1H3,(H,33,38)(H,34,37)
InChIKeyCBUQIZJUUZMCSA-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.47
Rot. Bonds7

About N-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide

N-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide (PubChem CID 24753298) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide
PubChem CID24753298
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC NameN-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide
SMILESCN1CCN(C(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)Nc2ccc3ccccc3c2)CC1
InChIInChI=1S/C31H33N5O2/c1-35-16-18-36(19-17-35)29(31(38)33-26-15-14-23-6-2-3-7-25(23)21-26)20-22-10-12-24(13-11-22)30(37)34-28-9-5-4-8-27(28)32/h2-15,21,29H,16-20,32H2,1H3,(H,33,38)(H,34,37)
InChIKeyCBUQIZJUUZMCSA-UHFFFAOYSA-N
XLogP4.47
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.47
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-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide (CID 24753298) is N-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide is CN1CCN(C(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)Nc2ccc3ccccc3c2)CC1.
What is the InChIKey of N-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide?
The InChIKey is CBUQIZJUUZMCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-35-16-18-36(19-17-35)29(31(38)33-26-15-14-23-6-2-3-7-25(23)21-26)20-22-10-12-24(13-11-22)30(37)34-28-9-5-4-8-27(28)32/h2-15,21,29H,16-20,32H2,1H3,(H,33,38)(H,34,37).
What are the key properties of N-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide?
N-(2-aminophenyl)-4-[2-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide has a molecular weight of 507.64 g/mol, XLogP of 4.47, 7 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-(4-methylpiperazin-1-yl)-3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide is sourced from PubChem (CID 24753298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).