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

C28H36Cl2N4O2 — CID 44529138

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C28H36Cl2N4O2/c29-25-11-9-23(21-26(25)30)10-12-27(35)31-16-5-2-6-18-34-19-14-24(15-20-34)33-28(36)32-17-13-22-7-3-1-4-8-22/h1,3-4,7-12,21,24H,2,5-6,13-20H2,(H,31,35)(H2,32,33,36)/b12-10+
InChIKeyMTPYGMFKUXBRPN-ZRDIBKRKSA-N
MW531.53 g/mol
LogP5.30
Rot. Bonds12

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44529138) 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-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44529138
Molecular FormulaC28H36Cl2N4O2
Molecular Weight531.53 g/mol
Exact Mass530.22
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C28H36Cl2N4O2/c29-25-11-9-23(21-26(25)30)10-12-27(35)31-16-5-2-6-18-34-19-14-24(15-20-34)33-28(36)32-17-13-22-7-3-1-4-8-22/h1,3-4,7-12,21,24H,2,5-6,13-20H2,(H,31,35)(H2,32,33,36)/b12-10+
InChIKeyMTPYGMFKUXBRPN-ZRDIBKRKSA-N
XLogP5.30
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 55.30
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide (CID 44529138) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NCCc2ccccc2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is MTPYGMFKUXBRPN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C28H36Cl2N4O2/c29-25-11-9-23(21-26(25)30)10-12-27(35)31-16-5-2-6-18-34-19-14-24(15-20-34)33-28(36)32-17-13-22-7-3-1-4-8-22/h1,3-4,7-12,21,24H,2,5-6,13-20H2,(H,31,35)(H2,32,33,36)/b12-10+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 531.53 g/mol, XLogP of 5.30, 12 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-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44529138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).