N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide

C30H32N4O4 — CID 91440296

IUPACN-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CC(=O)N2CCN(C(Cc3ccccc3)C3=COCO3)CC2)cc1
InChIInChI=1S/C30H32N4O4/c31-25-8-4-5-9-26(25)32-30(36)24-12-10-23(11-13-24)19-29(35)34-16-14-33(15-17-34)27(28-20-37-21-38-28)18-22-6-2-1-3-7-22/h1-13,20,27H,14-19,21,31H2,(H,32,36)
InChIKeyDCMAVLDZBXNRNN-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.66
Rot. Bonds8

About N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide

N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 91440296) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide
PubChem CID91440296
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC NameN-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CC(=O)N2CCN(C(Cc3ccccc3)C3=COCO3)CC2)cc1
InChIInChI=1S/C30H32N4O4/c31-25-8-4-5-9-26(25)32-30(36)24-12-10-23(11-13-24)19-29(35)34-16-14-33(15-17-34)27(28-20-37-21-38-28)18-22-6-2-1-3-7-22/h1-13,20,27H,14-19,21,31H2,(H,32,36)
InChIKeyDCMAVLDZBXNRNN-UHFFFAOYSA-N
XLogP3.66
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 58930570
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CID 11348920
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide
CID 66894465
2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide
CID 67122353
N-(2-aminophenyl)-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)benzamide
CID 68976485
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
N-(2-aminophenyl)-4-(pyrrol-1-ylmethyl)benzamide
CID 174854495
N-(2-aminophenyl)-4-[[(1-benzylpiperidin-4-yl)methylamino]methyl]benzamide
CID 171354291
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
4-(2-phenylacetyl)piperazine-1-carboxamide
CID 21469263
4-amino-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]benzamide
CID 119712469

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide (CID 91440296) is N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CC(=O)N2CCN(C(Cc3ccccc3)C3=COCO3)CC2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is DCMAVLDZBXNRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c31-25-8-4-5-9-26(25)32-30(36)24-12-10-23(11-13-24)19-29(35)34-16-14-33(15-17-34)27(28-20-37-21-38-28)18-22-6-2-1-3-7-22/h1-13,20,27H,14-19,21,31H2,(H,32,36).
What are the key properties of N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide?
N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 512.61 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 91440296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).