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

C30H31N5O2 — CID 24753036

IUPACN-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide
SMILESCN1CCN(C(C(=O)Nc2ccc3ccccc3c2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIInChI=1S/C30H31N5O2/c1-34-16-18-35(19-17-34)28(30(37)32-25-15-14-21-6-2-3-7-24(21)20-25)22-10-12-23(13-11-22)29(36)33-27-9-5-4-8-26(27)31/h2-15,20,28H,16-19,31H2,1H3,(H,32,37)(H,33,36)
InChIKeyGTPMUKYYACFDFQ-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.60
Rot. Bonds6

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

N-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide (PubChem CID 24753036) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide
PubChem CID24753036
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC NameN-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide
SMILESCN1CCN(C(C(=O)Nc2ccc3ccccc3c2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIInChI=1S/C30H31N5O2/c1-34-16-18-35(19-17-34)28(30(37)32-25-15-14-21-6-2-3-7-24(21)20-25)22-10-12-23(13-11-22)29(36)33-27-9-5-4-8-26(27)31/h2-15,20,28H,16-19,31H2,1H3,(H,32,37)(H,33,36)
InChIKeyGTPMUKYYACFDFQ-UHFFFAOYSA-N
XLogP4.60
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.60
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-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide (CID 24753036) is N-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide is CN1CCN(C(C(=O)Nc2ccc3ccccc3c2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1.
What is the InChIKey of N-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide?
The InChIKey is GTPMUKYYACFDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-34-16-18-35(19-17-34)28(30(37)32-25-15-14-21-6-2-3-7-24(21)20-25)22-10-12-23(13-11-22)29(36)33-27-9-5-4-8-26(27)31/h2-15,20,28H,16-19,31H2,1H3,(H,32,37)(H,33,36).
What are the key properties of N-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide?
N-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide has a molecular weight of 493.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[1-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 24753036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).