1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide

C20H21ClN4O3 — CID 91481011

IUPAC1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
SMILESCC(O)C(CCOc1cccc(-c2ccc(Cl)nc2)c1)n1cnc(C(N)=O)c1
InChIInChI=1S/C20H21ClN4O3/c1-13(26)18(25-11-17(20(22)27)24-12-25)7-8-28-16-4-2-3-14(9-16)15-5-6-19(21)23-10-15/h2-6,9-13,18,26H,7-8H2,1H3,(H2,22,27)
InChIKeyZNUKYXBISSOVIZ-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.09
Rot. Bonds8

About 1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide

1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide (PubChem CID 91481011) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
PubChem CID91481011
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
SMILESCC(O)C(CCOc1cccc(-c2ccc(Cl)nc2)c1)n1cnc(C(N)=O)c1
InChIInChI=1S/C20H21ClN4O3/c1-13(26)18(25-11-17(20(22)27)24-12-25)7-8-28-16-4-2-3-14(9-16)15-5-6-19(21)23-10-15/h2-6,9-13,18,26H,7-8H2,1H3,(H2,22,27)
InChIKeyZNUKYXBISSOVIZ-UHFFFAOYSA-N
XLogP3.09
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide (CID 91481011) is 1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide is CC(O)C(CCOc1cccc(-c2ccc(Cl)nc2)c1)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The InChIKey is ZNUKYXBISSOVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-13(26)18(25-11-17(20(22)27)24-12-25)7-8-28-16-4-2-3-14(9-16)15-5-6-19(21)23-10-15/h2-6,9-13,18,26H,7-8H2,1H3,(H2,22,27).
What are the key properties of 1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(6-chloro-3-pyridinyl)phenoxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 91481011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).