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

C27H31N5O2 — CID 24752951

IUPACN-(2-aminophenyl)-4-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
SMILESCN1CCN(C(C(=O)NCc2ccccc2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIInChI=1S/C27H31N5O2/c1-31-15-17-32(18-16-31)25(27(34)29-19-20-7-3-2-4-8-20)21-11-13-22(14-12-21)26(33)30-24-10-6-5-9-23(24)28/h2-14,25H,15-19,28H2,1H3,(H,29,34)(H,30,33)
InChIKeyCPTCPJWETDOBEL-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.13
Rot. Bonds7

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

N-(2-aminophenyl)-4-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide (PubChem CID 24752951) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
PubChem CID24752951
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-(2-aminophenyl)-4-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
SMILESCN1CCN(C(C(=O)NCc2ccccc2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIInChI=1S/C27H31N5O2/c1-31-15-17-32(18-16-31)25(27(34)29-19-20-7-3-2-4-8-20)21-11-13-22(14-12-21)26(33)30-24-10-6-5-9-23(24)28/h2-14,25H,15-19,28H2,1H3,(H,29,34)(H,30,33)
InChIKeyCPTCPJWETDOBEL-UHFFFAOYSA-N
XLogP3.13
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.13
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-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide (CID 24752951) is N-(2-aminophenyl)-4-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide is CN1CCN(C(C(=O)NCc2ccccc2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1.
What is the InChIKey of N-(2-aminophenyl)-4-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide?
The InChIKey is CPTCPJWETDOBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-31-15-17-32(18-16-31)25(27(34)29-19-20-7-3-2-4-8-20)21-11-13-22(14-12-21)26(33)30-24-10-6-5-9-23(24)28/h2-14,25H,15-19,28H2,1H3,(H,29,34)(H,30,33).
What are the key properties of N-(2-aminophenyl)-4-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide?
N-(2-aminophenyl)-4-[2-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide has a molecular weight of 457.58 g/mol, XLogP of 3.13, 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-(benzylamino)-1-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide is sourced from PubChem (CID 24752951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).