1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea

C21H23ClN4O2 — CID 36524692

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCOc1cccc([C@H](NC(=O)NCCc2cccc(Cl)c2)c2nccn2C)c1
InChIInChI=1S/C21H23ClN4O2/c1-26-12-11-23-20(26)19(16-6-4-8-18(14-16)28-2)25-21(27)24-10-9-15-5-3-7-17(22)13-15/h3-8,11-14,19H,9-10H2,1-2H3,(H2,24,25,27)/t19-/m0/s1
InChIKeyLBLDOXRJEYHWJY-IBGZPJMESA-N
MW398.89 g/mol
LogP3.71
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea

1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea (PubChem CID 36524692) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
PubChem CID36524692
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCOc1cccc([C@H](NC(=O)NCCc2cccc(Cl)c2)c2nccn2C)c1
InChIInChI=1S/C21H23ClN4O2/c1-26-12-11-23-20(26)19(16-6-4-8-18(14-16)28-2)25-21(27)24-10-9-15-5-3-7-17(22)13-15/h3-8,11-14,19H,9-10H2,1-2H3,(H2,24,25,27)/t19-/m0/s1
InChIKeyLBLDOXRJEYHWJY-IBGZPJMESA-N
XLogP3.71
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36506060
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[1-(3-methoxyphenyl)propan-2-yl]urea
CID 86943311
1-(3-chlorophenyl)-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 17492515
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
2,4-dichloro-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 51269170
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 35662197
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-methoxyphenyl)acetamide
CID 25351466
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea (CID 36524692) is 1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea is COc1cccc([C@H](NC(=O)NCCc2cccc(Cl)c2)c2nccn2C)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is LBLDOXRJEYHWJY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-26-12-11-23-20(26)19(16-6-4-8-18(14-16)28-2)25-21(27)24-10-9-15-5-3-7-17(22)13-15/h3-8,11-14,19H,9-10H2,1-2H3,(H2,24,25,27)/t19-/m0/s1.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 398.89 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 36524692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).