(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide

C28H36Cl2N4O2 — CID 44529139

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCc1ccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1C
InChIInChI=1S/C28H36Cl2N4O2/c1-20-6-9-24(18-21(20)2)33-28(36)32-23-12-16-34(17-13-23)15-5-3-4-14-31-27(35)11-8-22-7-10-25(29)26(30)19-22/h6-11,18-19,23H,3-5,12-17H2,1-2H3,(H,31,35)(H2,32,33,36)/b11-8+
InChIKeyOHYUOHRHFXGOPD-DHZHZOJOSA-N
MW531.53 g/mol
LogP6.20
Rot. Bonds10

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44529139) has the molecular formula C28H36Cl2N4O2 and a molecular weight of 531.53 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44529139
Molecular FormulaC28H36Cl2N4O2
Molecular Weight531.53 g/mol
Exact Mass530.22
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCc1ccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1C
InChIInChI=1S/C28H36Cl2N4O2/c1-20-6-9-24(18-21(20)2)33-28(36)32-23-12-16-34(17-13-23)15-5-3-4-14-31-27(35)11-8-22-7-10-25(29)26(30)19-22/h6-11,18-19,23H,3-5,12-17H2,1-2H3,(H,31,35)(H2,32,33,36)/b11-8+
InChIKeyOHYUOHRHFXGOPD-DHZHZOJOSA-N
XLogP6.20
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 56.20
H-Bond Donors ≤ 53
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-[(3,4-dimethylphenyl)carbamoylamino]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-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44529139) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is Cc1ccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1C.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is OHYUOHRHFXGOPD-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H36Cl2N4O2/c1-20-6-9-24(18-21(20)2)33-28(36)32-23-12-16-34(17-13-23)15-5-3-4-14-31-27(35)11-8-22-7-10-25(29)26(30)19-22/h6-11,18-19,23H,3-5,12-17H2,1-2H3,(H,31,35)(H2,32,33,36)/b11-8+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 531.53 g/mol, XLogP of 6.20, 10 rotatable bonds, 3 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-[(3,4-dimethylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44529139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).