(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide

C29H38Cl2N4O2 — CID 44533652

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCN(C(=O)NCCc1ccccc1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H38Cl2N4O2/c1-34(29(37)33-18-14-23-8-4-2-5-9-23)25-15-20-35(21-16-25)19-7-3-6-17-32-28(36)13-11-24-10-12-26(30)27(31)22-24/h2,4-5,8-13,22,25H,3,6-7,14-21H2,1H3,(H,32,36)(H,33,37)/b13-11+
InChIKeySSPBIPNCZDHDGN-ACCUITESSA-N
MW545.56 g/mol
LogP5.64
Rot. Bonds12

About (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533652) has the molecular formula C29H38Cl2N4O2 and a molecular weight of 545.56 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533652
Molecular FormulaC29H38Cl2N4O2
Molecular Weight545.56 g/mol
Exact Mass544.24
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCN(C(=O)NCCc1ccccc1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H38Cl2N4O2/c1-34(29(37)33-18-14-23-8-4-2-5-9-23)25-15-20-35(21-16-25)19-7-3-6-17-32-28(36)13-11-24-10-12-26(30)27(31)22-24/h2,4-5,8-13,22,25H,3,6-7,14-21H2,1H3,(H,32,36)(H,33,37)/b13-11+
InChIKeySSPBIPNCZDHDGN-ACCUITESSA-N
XLogP5.64
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533652) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide is CN(C(=O)NCCc1ccccc1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is SSPBIPNCZDHDGN-ACCUITESSA-N. The full InChI is InChI=1S/C29H38Cl2N4O2/c1-34(29(37)33-18-14-23-8-4-2-5-9-23)25-15-20-35(21-16-25)19-7-3-6-17-32-28(36)13-11-24-10-12-26(30)27(31)22-24/h2,4-5,8-13,22,25H,3,6-7,14-21H2,1H3,(H,32,36)(H,33,37)/b13-11+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 545.56 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).