3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide

C22H26ClN5O3 — CID 129113270

IUPAC3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide
SMILESCCc1ccccc1Oc1nc(NC)c(C(=O)NCCCO)n1Cc1ccc(Cl)cn1
InChIInChI=1S/C22H26ClN5O3/c1-3-15-7-4-5-8-18(15)31-22-27-20(24-2)19(21(30)25-11-6-12-29)28(22)14-17-10-9-16(23)13-26-17/h4-5,7-10,13,24,29H,3,6,11-12,14H2,1-2H3,(H,25,30)
InChIKeyXHHFGAMYJPZYKK-UHFFFAOYSA-N
MW443.94 g/mol
LogP3.49
Rot. Bonds10

About 3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide

3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide (PubChem CID 129113270) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide
PubChem CID129113270
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide
SMILESCCc1ccccc1Oc1nc(NC)c(C(=O)NCCCO)n1Cc1ccc(Cl)cn1
InChIInChI=1S/C22H26ClN5O3/c1-3-15-7-4-5-8-18(15)31-22-27-20(24-2)19(21(30)25-11-6-12-29)28(22)14-17-10-9-16(23)13-26-17/h4-5,7-10,13,24,29H,3,6,11-12,14H2,1-2H3,(H,25,30)
InChIKeyXHHFGAMYJPZYKK-UHFFFAOYSA-N
XLogP3.49
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
CID 129112975
N-butyl-3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
CID 130445796
3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide
CID 130445318
3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide
CID 129113322
3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
CID 129111876
3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide
CID 129112811
3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
CID 130445353
7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402795
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90440911
7-[(5-chloro-2-pyridinyl)methyl]-8-(4-fluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402896
5-(4-chloroanilino)-N-[2-(2-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109192510
2-ethyl-N-(6-hydroxyhexyl)benzamide
CID 103918854

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide (CID 129113270) is 3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide is CCc1ccccc1Oc1nc(NC)c(C(=O)NCCCO)n1Cc1ccc(Cl)cn1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide?
The InChIKey is XHHFGAMYJPZYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-3-15-7-4-5-8-18(15)31-22-27-20(24-2)19(21(30)25-11-6-12-29)28(22)14-17-10-9-16(23)13-26-17/h4-5,7-10,13,24,29H,3,6,11-12,14H2,1-2H3,(H,25,30).
What are the key properties of 3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide?
3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)methyl]-2-(2-ethylphenoxy)-N-(3-hydroxypropyl)-5-(methylamino)imidazole-4-carboxamide is sourced from PubChem (CID 129113270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).