1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea

C21H24N4O4 — CID 55472347

IUPAC1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2ccccc2Cn2ccnc2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O4/c1-27-18-10-17(11-19(28-2)20(18)29-3)24-21(26)23-12-15-6-4-5-7-16(15)13-25-9-8-22-14-25/h4-11,14H,12-13H2,1-3H3,(H2,23,24,26)
InChIKeyKUAHYNLOJMZQEQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.28
Rot. Bonds8

About 1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 55472347) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID55472347
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2ccccc2Cn2ccnc2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O4/c1-27-18-10-17(11-19(28-2)20(18)29-3)24-21(26)23-12-15-6-4-5-7-16(15)13-25-9-8-22-14-25/h4-11,14H,12-13H2,1-3H3,(H2,23,24,26)
InChIKeyKUAHYNLOJMZQEQ-UHFFFAOYSA-N
XLogP3.28
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-ethoxy-4-methoxyphenyl)-3-[[2-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 55793735
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-methoxybenzamide
CID 24650010
1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]urea
CID 56553525
methyl 2-[2-(imidazol-1-ylmethyl)phenyl]acetate
CID 70825151
N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide
CID 86987887
1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 71779482
1-benzyl-3-(4-imidazol-1-yl-3-methoxyphenyl)urea
CID 24855667
1-(4-fluoro-2-methoxyphenyl)-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 86988568
2-(cyclopropylmethylamino)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 119838755
4-amino-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]pentanamide
CID 120564401
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-4-methoxypiperidine-4-carboxamide;dihydrochloride
CID 119838766
1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 49110521

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 55472347) is 1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCc2ccccc2Cn2ccnc2)cc(OC)c1OC.
What is the InChIKey of 1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is KUAHYNLOJMZQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-27-18-10-17(11-19(28-2)20(18)29-3)24-21(26)23-12-15-6-4-5-7-16(15)13-25-9-8-22-14-25/h4-11,14H,12-13H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 396.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 55472347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).