1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea

C20H23N3O3 — CID 55629552

IUPAC1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccc(OC)c(C(C)NC(=O)N(C)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C20H23N3O3/c1-14(18-11-17(25-3)8-9-19(18)26-4)22-20(24)23(2)13-16-7-5-6-15(10-16)12-21/h5-11,14H,13H2,1-4H3,(H,22,24)
InChIKeyWIUPAZVBAJWCPT-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.48
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea

1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea (PubChem CID 55629552) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea
PubChem CID55629552
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccc(OC)c(C(C)NC(=O)N(C)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C20H23N3O3/c1-14(18-11-17(25-3)8-9-19(18)26-4)22-20(24)23(2)13-16-7-5-6-15(10-16)12-21/h5-11,14H,13H2,1-4H3,(H,22,24)
InChIKeyWIUPAZVBAJWCPT-UHFFFAOYSA-N
XLogP3.48
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55472464
1-[(3-methoxyphenyl)methyl]-1-methyl-3-[(1R)-1-(2-propoxyphenyl)ethyl]urea
CID 125444288
3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
CID 122568022
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009414
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
2-(3-bromophenyl)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 100702613
1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea
CID 95155150
1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115579207
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)propanamide
CID 51277021

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea (CID 55629552) is 1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea is COc1ccc(OC)c(C(C)NC(=O)N(C)Cc2cccc(C#N)c2)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea?
The InChIKey is WIUPAZVBAJWCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14(18-11-17(25-3)8-9-19(18)26-4)22-20(24)23(2)13-16-7-5-6-15(10-16)12-21/h5-11,14H,13H2,1-4H3,(H,22,24).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea?
1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea has a molecular weight of 353.42 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 55629552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).