N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide

C27H30N4O3 — CID 52703669

IUPACN-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide
SMILESCOc1ccc(N2CCN(C(=O)CNc3cc(NC(=O)c4ccccc4)ccc3C)CC2)cc1
InChIInChI=1S/C27H30N4O3/c1-20-8-9-22(29-27(33)21-6-4-3-5-7-21)18-25(20)28-19-26(32)31-16-14-30(15-17-31)23-10-12-24(34-2)13-11-23/h3-13,18,28H,14-17,19H2,1-2H3,(H,29,33)
InChIKeyWDEHQZAUZIVYHN-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.02
Rot. Bonds7

About N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide

N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide (PubChem CID 52703669) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide
PubChem CID52703669
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide
SMILESCOc1ccc(N2CCN(C(=O)CNc3cc(NC(=O)c4ccccc4)ccc3C)CC2)cc1
InChIInChI=1S/C27H30N4O3/c1-20-8-9-22(29-27(33)21-6-4-3-5-7-21)18-25(20)28-19-26(32)31-16-14-30(15-17-31)23-10-12-24(34-2)13-11-23/h3-13,18,28H,14-17,19H2,1-2H3,(H,29,33)
InChIKeyWDEHQZAUZIVYHN-UHFFFAOYSA-N
XLogP4.02
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide?
The IUPAC name of N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide (CID 52703669) is N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide.
What is the SMILES notation for N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide?
The canonical SMILES for N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide is COc1ccc(N2CCN(C(=O)CNc3cc(NC(=O)c4ccccc4)ccc3C)CC2)cc1.
What is the InChIKey of N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide?
The InChIKey is WDEHQZAUZIVYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-20-8-9-22(29-27(33)21-6-4-3-5-7-21)18-25(20)28-19-26(32)31-16-14-30(15-17-31)23-10-12-24(34-2)13-11-23/h3-13,18,28H,14-17,19H2,1-2H3,(H,29,33).
What are the key properties of N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide?
N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide has a molecular weight of 458.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide is sourced from PubChem (CID 52703669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).