1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea

C21H23ClN4O3 — CID 36506060

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCOc1cccc([C@@H](NC(=O)NCCOc2ccc(Cl)cc2)c2nccn2C)c1
InChIInChI=1S/C21H23ClN4O3/c1-26-12-10-23-20(26)19(15-4-3-5-18(14-15)28-2)25-21(27)24-11-13-29-17-8-6-16(22)7-9-17/h3-10,12,14,19H,11,13H2,1-2H3,(H2,24,25,27)/t19-/m1/s1
InChIKeyGAISXBBIGZYJHR-LJQANCHMSA-N
MW414.89 g/mol
LogP3.55
Rot. Bonds8

About 1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea

1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea (PubChem CID 36506060) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
PubChem CID36506060
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCOc1cccc([C@@H](NC(=O)NCCOc2ccc(Cl)cc2)c2nccn2C)c1
InChIInChI=1S/C21H23ClN4O3/c1-26-12-10-23-20(26)19(15-4-3-5-18(14-15)28-2)25-21(27)24-11-13-29-17-8-6-16(22)7-9-17/h3-10,12,14,19H,11,13H2,1-2H3,(H2,24,25,27)/t19-/m1/s1
InChIKeyGAISXBBIGZYJHR-LJQANCHMSA-N
XLogP3.55
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36524692
2,4-dichloro-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 51269170
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
CID 38202466
1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55770196
N-[3-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55533026
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-methoxyphenyl)acetamide
CID 25351466
1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea
CID 94042521
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-phenylethyl]urea
CID 36515644
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1R)-1-phenylethyl]urea
CID 36515652
1-[2-(diethylamino)-2-phenylethyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55738633
2-(2-chloro-6-fluorophenyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40797865
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea (CID 36506060) is 1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea is COc1cccc([C@@H](NC(=O)NCCOc2ccc(Cl)cc2)c2nccn2C)c1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is GAISXBBIGZYJHR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-26-12-10-23-20(26)19(15-4-3-5-18(14-15)28-2)25-21(27)24-11-13-29-17-8-6-16(22)7-9-17/h3-10,12,14,19H,11,13H2,1-2H3,(H2,24,25,27)/t19-/m1/s1.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 414.89 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 36506060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).