N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide

C33H41N5O3 — CID 46225948

IUPACN-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
SMILESCC(C)N(C(=O)Nc1ccc(NC(=O)C(c2ccccc2)N2CCN(C)CC2)c(C(=O)c2ccccc2)c1)C(C)C
InChIInChI=1S/C33H41N5O3/c1-23(2)38(24(3)4)33(41)34-27-16-17-29(28(22-27)31(39)26-14-10-7-11-15-26)35-32(40)30(25-12-8-6-9-13-25)37-20-18-36(5)19-21-37/h6-17,22-24,30H,18-21H2,1-5H3,(H,34,41)(H,35,40)
InChIKeyGLWLQKDYKAXIRO-UHFFFAOYSA-N
MW555.72 g/mol
LogP5.50
Rot. Bonds9

About N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide

N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide (PubChem CID 46225948) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
PubChem CID46225948
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC NameN-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
SMILESCC(C)N(C(=O)Nc1ccc(NC(=O)C(c2ccccc2)N2CCN(C)CC2)c(C(=O)c2ccccc2)c1)C(C)C
InChIInChI=1S/C33H41N5O3/c1-23(2)38(24(3)4)33(41)34-27-16-17-29(28(22-27)31(39)26-14-10-7-11-15-26)35-32(40)30(25-12-8-6-9-13-25)37-20-18-36(5)19-21-37/h6-17,22-24,30H,18-21H2,1-5H3,(H,34,41)(H,35,40)
InChIKeyGLWLQKDYKAXIRO-UHFFFAOYSA-N
XLogP5.50
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide?
The IUPAC name of N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide (CID 46225948) is N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide.
What is the SMILES notation for N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide?
The canonical SMILES for N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide is CC(C)N(C(=O)Nc1ccc(NC(=O)C(c2ccccc2)N2CCN(C)CC2)c(C(=O)c2ccccc2)c1)C(C)C.
What is the InChIKey of N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide?
The InChIKey is GLWLQKDYKAXIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-23(2)38(24(3)4)33(41)34-27-16-17-29(28(22-27)31(39)26-14-10-7-11-15-26)35-32(40)30(25-12-8-6-9-13-25)37-20-18-36(5)19-21-37/h6-17,22-24,30H,18-21H2,1-5H3,(H,34,41)(H,35,40).
What are the key properties of N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide?
N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide has a molecular weight of 555.72 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzoyl-4-[di(propan-2-yl)carbamoylamino]phenyl]-2-(4-methylpiperazin-1-yl)-2-phenylacetamide is sourced from PubChem (CID 46225948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).