N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride

C32H34ClN3O4 — CID 170337735

IUPACN-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(C(=O)CCc2ccccc2C(=O)NC(C)c2cccc3ccccc23)CC1
InChIInChI=1S/C29H31N3O3.C3H3ClO/c1-3-27(33)31-17-19-32(20-18-31)28(34)16-15-23-10-5-7-13-26(23)29(35)30-21(2)24-14-8-11-22-9-4-6-12-25(22)24;1-2-3(4)5/h3-14,21H,1,15-20H2,2H3,(H,30,35);2H,1H2
InChIKeyRMBBHJLJCJDTRD-UHFFFAOYSA-N
MW560.09 g/mol
LogP5.06
Rot. Bonds8

About N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride

N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride (PubChem CID 170337735) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride.

Molecular Properties

Compound NameN-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride
PubChem CID170337735
Molecular FormulaC32H34ClN3O4
Molecular Weight560.09 g/mol
Exact Mass559.22
IUPAC NameN-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(C(=O)CCc2ccccc2C(=O)NC(C)c2cccc3ccccc23)CC1
InChIInChI=1S/C29H31N3O3.C3H3ClO/c1-3-27(33)31-17-19-32(20-18-31)28(34)16-15-23-10-5-7-13-26(23)29(35)30-21(2)24-14-8-11-22-9-4-6-12-25(22)24;1-2-3(4)5/h3-14,21H,1,15-20H2,2H3,(H,30,35);2H,1H2
InChIKeyRMBBHJLJCJDTRD-UHFFFAOYSA-N
XLogP5.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.09
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[4-[3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]piperazin-1-yl]-4-oxobut-2-enoic acid
CID 170337684
N-(1-naphthalen-1-ylethyl)-2-(3-oxo-3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 170337608
N-[(1R)-1-naphthalen-1-ylethyl]-2-[3-oxo-3-(2-prop-2-enoylhydrazinyl)propyl]benzamide
CID 170337643
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
3-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoylamino]azetidine-1-carboxylic acid
CID 170337641
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
CID 172875329
2-amino-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 131858457
N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide
CID 171822344
2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide
CID 171821660

Frequently Asked Questions

What is the IUPAC name of N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride?
The IUPAC name of N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride (CID 170337735) is N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride.
What is the SMILES notation for N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride?
The canonical SMILES for N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN(C(=O)CCc2ccccc2C(=O)NC(C)c2cccc3ccccc23)CC1.
What is the InChIKey of N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride?
The InChIKey is RMBBHJLJCJDTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3.C3H3ClO/c1-3-27(33)31-17-19-32(20-18-31)28(34)16-15-23-10-5-7-13-26(23)29(35)30-21(2)24-14-8-11-22-9-4-6-12-25(22)24;1-2-3(4)5/h3-14,21H,1,15-20H2,2H3,(H,30,35);2H,1H2.
What are the key properties of N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride?
N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride has a molecular weight of 560.09 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-naphthalen-1-ylethyl)-2-[3-oxo-3-(4-prop-2-enoylpiperazin-1-yl)propyl]benzamide;prop-2-enoyl chloride is sourced from PubChem (CID 170337735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).