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

C30H35Cl4N3O2 — CID 44534198

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H35Cl4N3O2/c31-25-8-4-23(20-27(25)33)6-10-29(38)35-15-2-1-3-17-37-18-13-22(14-19-37)12-16-36-30(39)11-7-24-5-9-26(32)28(34)21-24/h4-11,20-22H,1-3,12-19H2,(H,35,38)(H,36,39)/b10-6+,11-7+
InChIKeyRHWPSRVVSFRADI-JMQWPVDRSA-N
MW611.44 g/mol
LogP7.53
Rot. Bonds13

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44534198) has the molecular formula C30H35Cl4N3O2 and a molecular weight of 611.44 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44534198
Molecular FormulaC30H35Cl4N3O2
Molecular Weight611.44 g/mol
Exact Mass609.15
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H35Cl4N3O2/c31-25-8-4-23(20-27(25)33)6-10-29(38)35-15-2-1-3-17-37-18-13-22(14-19-37)12-16-36-30(39)11-7-24-5-9-26(32)28(34)21-24/h4-11,20-22H,1-3,12-19H2,(H,35,38)(H,36,39)/b10-6+,11-7+
InChIKeyRHWPSRVVSFRADI-JMQWPVDRSA-N
XLogP7.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.44
LogP ≤ 57.53
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44534198) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is RHWPSRVVSFRADI-JMQWPVDRSA-N. The full InChI is InChI=1S/C30H35Cl4N3O2/c31-25-8-4-23(20-27(25)33)6-10-29(38)35-15-2-1-3-17-37-18-13-22(14-19-37)12-16-36-30(39)11-7-24-5-9-26(32)28(34)21-24/h4-11,20-22H,1-3,12-19H2,(H,35,38)(H,36,39)/b10-6+,11-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 611.44 g/mol, XLogP of 7.53, 13 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-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44534198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).