3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide

C25H31ClN4O3 — CID 130445318

IUPAC3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide
SMILESCCNc1nc(Oc2ccc(C(C)C)cc2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO
InChIInChI=1S/C25H31ClN4O3/c1-4-27-23-22(24(32)28-14-5-15-31)30(16-18-6-10-20(26)11-7-18)25(29-23)33-21-12-8-19(9-13-21)17(2)3/h6-13,17,27,31H,4-5,14-16H2,1-3H3,(H,28,32)
InChIKeyUYUWXFBMKFSHOA-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.04
Rot. Bonds11

About 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide

3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide (PubChem CID 130445318) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide
PubChem CID130445318
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC Name3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide
SMILESCCNc1nc(Oc2ccc(C(C)C)cc2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO
InChIInChI=1S/C25H31ClN4O3/c1-4-27-23-22(24(32)28-14-5-15-31)30(16-18-6-10-20(26)11-7-18)25(29-23)33-21-12-8-19(9-13-21)17(2)3/h6-13,17,27,31H,4-5,14-16H2,1-3H3,(H,28,32)
InChIKeyUYUWXFBMKFSHOA-UHFFFAOYSA-N
XLogP5.04
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
HC-070
CID 85473309
7-(3-Chloro-4-methoxy-benzyl)-8-cyclohexylamino-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 44336924
1-[(2,4-Dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxy-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991132
N-[(4-chlorophenyl)methyl]-2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145980918
N-[(4-chlorophenyl)methyl]-2-[4-[2-(2,4-dioxo-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145993653
7-(2-chloro-5-methoxybenzyl)-8-[(2-hydroxypropyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 662142
1-[(4-Chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
7-(2-chlorobenzyl)-8-[(4-methoxybenzyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3718073
1-(2-chlorobenzyl)-8-(3,4-dimethylphenoxy)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3778955
7-[(2-Chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 662704
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 981025

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide (CID 130445318) is 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide is CCNc1nc(Oc2ccc(C(C)C)cc2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide?
The InChIKey is UYUWXFBMKFSHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-4-27-23-22(24(32)28-14-5-15-31)30(16-18-6-10-20(26)11-7-18)25(29-23)33-21-12-8-19(9-13-21)17(2)3/h6-13,17,27,31H,4-5,14-16H2,1-3H3,(H,28,32).
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide?
3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide has a molecular weight of 471.00 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-(4-propan-2-ylphenoxy)imidazole-4-carboxamide is sourced from PubChem (CID 130445318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).