(E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one

C25H28ClN3O3 — CID 24618337

IUPAC(E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1OC
InChIInChI=1S/C25H28ClN3O3/c1-3-13-32-24-19(26)14-17(15-22(24)31-2)10-11-23(30)29-12-6-7-18(16-29)25-27-20-8-4-5-9-21(20)28-25/h4-5,8-11,14-15,18H,3,6-7,12-13,16H2,1-2H3,(H,27,28)/b11-10+
InChIKeyATJONQCREDGSDI-ZHACJKMWSA-N
MW453.97 g/mol
LogP5.43
Rot. Bonds7

About (E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one

(E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one (PubChem CID 24618337) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is (E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one
PubChem CID24618337
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name(E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1OC
InChIInChI=1S/C25H28ClN3O3/c1-3-13-32-24-19(26)14-17(15-22(24)31-2)10-11-23(30)29-12-6-7-18(16-29)25-27-20-8-4-5-9-21(20)28-25/h4-5,8-11,14-15,18H,3,6-7,12-13,16H2,1-2H3,(H,27,28)/b11-10+
InChIKeyATJONQCREDGSDI-ZHACJKMWSA-N
XLogP5.43
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one (CID 24618337) is (E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one is CCCOc1c(Cl)cc(/C=C/C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1OC.
What is the InChIKey of (E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one?
The InChIKey is ATJONQCREDGSDI-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-3-13-32-24-19(26)14-17(15-22(24)31-2)10-11-23(30)29-12-6-7-18(16-29)25-27-20-8-4-5-9-21(20)28-25/h4-5,8-11,14-15,18H,3,6-7,12-13,16H2,1-2H3,(H,27,28)/b11-10+.
What are the key properties of (E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one?
(E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 453.97 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24618337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).