1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea

C24H30N4O5 — CID 55590274

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCOc1cc(OC)cc(C(NC(=O)NC(C)c2cc(OC)ccc2OC)c2nccn2C)c1
InChIInChI=1S/C24H30N4O5/c1-15(20-14-17(30-3)7-8-21(20)33-6)26-24(29)27-22(23-25-9-10-28(23)2)16-11-18(31-4)13-19(12-16)32-5/h7-15,22H,1-6H3,(H2,26,27,29)
InChIKeyYNRNLQKPFLNUHU-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.60
Rot. Bonds9

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea (PubChem CID 55590274) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
PubChem CID55590274
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCOc1cc(OC)cc(C(NC(=O)NC(C)c2cc(OC)ccc2OC)c2nccn2C)c1
InChIInChI=1S/C24H30N4O5/c1-15(20-14-17(30-3)7-8-21(20)33-6)26-24(29)27-22(23-25-9-10-28(23)2)16-11-18(31-4)13-19(12-16)32-5/h7-15,22H,1-6H3,(H2,26,27,29)
InChIKeyYNRNLQKPFLNUHU-UHFFFAOYSA-N
XLogP3.60
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea;hydrochloride
CID 55590273
1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]urea
CID 36519305
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
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-ethoxy-4-methoxybenzamide
CID 18284054
1-[(3,5-dimethoxyphenyl)methyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55910496
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119838058
tert-butyl N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamate
CID 95318789
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methylsulfanylacetamide
CID 51273517
1-(3-chlorophenyl)-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 17492515
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-methylphenoxy)acetamide
CID 51273501
(2,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanol
CID 2891507

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea (CID 55590274) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea is COc1cc(OC)cc(C(NC(=O)NC(C)c2cc(OC)ccc2OC)c2nccn2C)c1.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is YNRNLQKPFLNUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-15(20-14-17(30-3)7-8-21(20)33-6)26-24(29)27-22(23-25-9-10-28(23)2)16-11-18(31-4)13-19(12-16)32-5/h7-15,22H,1-6H3,(H2,26,27,29).
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 454.53 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 55590274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).