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

C28H33Cl4N3O2 — CID 44534186

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H33Cl4N3O2/c1-34(28(37)19-21-6-9-24(30)26(32)18-21)22-11-15-35(16-12-22)14-4-2-3-13-33-27(36)10-7-20-5-8-23(29)25(31)17-20/h5-10,17-18,22H,2-4,11-16,19H2,1H3,(H,33,36)/b10-7+
InChIKeyQXDNBKMFEZVSCX-JXMROGBWSA-N
MW585.40 g/mol
LogP6.77
Rot. Bonds11

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44534186) has the molecular formula C28H33Cl4N3O2 and a molecular weight of 585.40 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44534186
Molecular FormulaC28H33Cl4N3O2
Molecular Weight585.40 g/mol
Exact Mass583.13
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H33Cl4N3O2/c1-34(28(37)19-21-6-9-24(30)26(32)18-21)22-11-15-35(16-12-22)14-4-2-3-13-33-27(36)10-7-20-5-8-23(29)25(31)17-20/h5-10,17-18,22H,2-4,11-16,19H2,1H3,(H,33,36)/b10-7+
InChIKeyQXDNBKMFEZVSCX-JXMROGBWSA-N
XLogP6.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.40
LogP ≤ 56.77
H-Bond Donors ≤ 51
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-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44534186) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is QXDNBKMFEZVSCX-JXMROGBWSA-N. The full InChI is InChI=1S/C28H33Cl4N3O2/c1-34(28(37)19-21-6-9-24(30)26(32)18-21)22-11-15-35(16-12-22)14-4-2-3-13-33-27(36)10-7-20-5-8-23(29)25(31)17-20/h5-10,17-18,22H,2-4,11-16,19H2,1H3,(H,33,36)/b10-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 585.40 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 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-(3,4-dichlorophenyl)acetyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44534186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).