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

C26H30Cl2N4O2 — CID 44533451

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H30Cl2N4O2/c27-21-10-8-19(18-22(21)28)9-11-25(33)29-14-4-1-5-15-31-16-12-20(13-17-31)32-24-7-3-2-6-23(24)30-26(32)34/h2-3,6-11,18,20H,1,4-5,12-17H2,(H,29,33)(H,30,34)/b11-9+
InChIKeyHWOCPLUABNVISS-PKNBQFBNSA-N
MW501.46 g/mol
LogP5.27
Rot. Bonds9

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533451) has the molecular formula C26H30Cl2N4O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533451
Molecular FormulaC26H30Cl2N4O2
Molecular Weight501.46 g/mol
Exact Mass500.17
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H30Cl2N4O2/c27-21-10-8-19(18-22(21)28)9-11-25(33)29-14-4-1-5-15-31-16-12-20(13-17-31)32-24-7-3-2-6-23(24)30-26(32)34/h2-3,6-11,18,20H,1,4-5,12-17H2,(H,29,33)(H,30,34)/b11-9+
InChIKeyHWOCPLUABNVISS-PKNBQFBNSA-N
XLogP5.27
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 55.27
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide (CID 44533451) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is HWOCPLUABNVISS-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H30Cl2N4O2/c27-21-10-8-19(18-22(21)28)9-11-25(33)29-14-4-1-5-15-31-16-12-20(13-17-31)32-24-7-3-2-6-23(24)30-26(32)34/h2-3,6-11,18,20H,1,4-5,12-17H2,(H,29,33)(H,30,34)/b11-9+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 501.46 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 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-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).