1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea

C22H25ClN4O2 — CID 36519305

IUPAC1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C
InChIInChI=1S/C22H25ClN4O2/c1-14-5-10-19(29-4)18(13-14)15(2)25-22(28)26-20(21-24-11-12-27(21)3)16-6-8-17(23)9-7-16/h5-13,15,20H,1-4H3,(H2,25,26,28)/t15-,20-/m0/s1
InChIKeyCWOOGNYKYOGEAX-YWZLYKJASA-N
MW412.92 g/mol
LogP4.54
Rot. Bonds6

About 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea

1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea (PubChem CID 36519305) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea
PubChem CID36519305
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C
InChIInChI=1S/C22H25ClN4O2/c1-14-5-10-19(29-4)18(13-14)15(2)25-22(28)26-20(21-24-11-12-27(21)3)16-6-8-17(23)9-7-16/h5-13,15,20H,1-4H3,(H2,25,26,28)/t15-,20-/m0/s1
InChIKeyCWOOGNYKYOGEAX-YWZLYKJASA-N
XLogP4.54
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea with MolForge

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Related Compounds

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55590274
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea;hydrochloride
CID 55590273
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenylethyl)urea
CID 42954342
1-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 95129972
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 25346145
2-(5-acetyl-2-methoxyphenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 26654459
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-diethoxybenzamide
CID 27034467
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3,4-dichlorophenyl)urea
CID 24612413
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
1-(3-chlorophenyl)-3-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41430449
(2R)-2-amino-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide;hydrochloride
CID 119273847
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-cyclohexylurea
CID 110429557

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea?
The IUPAC name of 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea (CID 36519305) is 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea?
The canonical SMILES for 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea is COc1ccc(C)cc1[C@H](C)NC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C.
What is the InChIKey of 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea?
The InChIKey is CWOOGNYKYOGEAX-YWZLYKJASA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-14-5-10-19(29-4)18(13-14)15(2)25-22(28)26-20(21-24-11-12-27(21)3)16-6-8-17(23)9-7-16/h5-13,15,20H,1-4H3,(H2,25,26,28)/t15-,20-/m0/s1.
What are the key properties of 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea?
1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea has a molecular weight of 412.92 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea is sourced from PubChem (CID 36519305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).