4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide

C20H22ClN5O2 — CID 10222594

IUPAC4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIInChI=1S/C20H22ClN5O2/c1-26(2)11-3-8-23-20(28)19-24-17(13-6-9-22-10-7-13)18(25-19)14-4-5-15(21)16(27)12-14/h4-7,9-10,12,27H,3,8,11H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyJKGOUELCADFHSY-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.18
Rot. Bonds7

About 4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide

4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide (PubChem CID 10222594) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide
PubChem CID10222594
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIInChI=1S/C20H22ClN5O2/c1-26(2)11-3-8-23-20(28)19-24-17(13-6-9-22-10-7-13)18(25-19)14-4-5-15(21)16(27)12-14/h4-7,9-10,12,27H,3,8,11H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyJKGOUELCADFHSY-UHFFFAOYSA-N
XLogP3.18
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide?
The IUPAC name of 4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide (CID 10222594) is 4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide.
What is the SMILES notation for 4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide?
The canonical SMILES for 4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide is CN(C)CCCNC(=O)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1.
What is the InChIKey of 4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide?
The InChIKey is JKGOUELCADFHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-26(2)11-3-8-23-20(28)19-24-17(13-6-9-22-10-7-13)18(25-19)14-4-5-15(21)16(27)12-14/h4-7,9-10,12,27H,3,8,11H2,1-2H3,(H,23,28)(H,24,25).
What are the key properties of 4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide?
4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-hydroxyphenyl)-N-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 10222594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).