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

C27H34Cl2N4O3 — CID 44533519

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCOc1cccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C27H34Cl2N4O3/c1-36-23-7-5-6-22(19-23)32-27(35)31-21-12-16-33(17-13-21)15-4-2-3-14-30-26(34)11-9-20-8-10-24(28)25(29)18-20/h5-11,18-19,21H,2-4,12-17H2,1H3,(H,30,34)(H2,31,32,35)/b11-9+
InChIKeyCUMDJBLLBKVYBR-PKNBQFBNSA-N
MW533.50 g/mol
LogP5.59
Rot. Bonds11

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533519) has the molecular formula C27H34Cl2N4O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533519
Molecular FormulaC27H34Cl2N4O3
Molecular Weight533.50 g/mol
Exact Mass532.20
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCOc1cccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C27H34Cl2N4O3/c1-36-23-7-5-6-22(19-23)32-27(35)31-21-12-16-33(17-13-21)15-4-2-3-14-30-26(34)11-9-20-8-10-24(28)25(29)18-20/h5-11,18-19,21H,2-4,12-17H2,1H3,(H,30,34)(H2,31,32,35)/b11-9+
InChIKeyCUMDJBLLBKVYBR-PKNBQFBNSA-N
XLogP5.59
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxyphenyl)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-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533519) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is COc1cccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is CUMDJBLLBKVYBR-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H34Cl2N4O3/c1-36-23-7-5-6-22(19-23)32-27(35)31-21-12-16-33(17-13-21)15-4-2-3-14-30-26(34)11-9-20-8-10-24(28)25(29)18-20/h5-11,18-19,21H,2-4,12-17H2,1H3,(H,30,34)(H2,31,32,35)/b11-9+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 533.50 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).