1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea

C22H30N2O3 — CID 60541277

IUPAC1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC(C)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C22H30N2O3/c1-15(17-8-10-18(11-9-17)22(2,3)4)24-21(25)23-14-16-7-12-19(26-5)20(13-16)27-6/h7-13,15H,14H2,1-6H3,(H2,23,24,25)
InChIKeyLFEDAJOJHJNQMU-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.56
Rot. Bonds6

About 1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea

1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 60541277) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID60541277
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC(C)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C22H30N2O3/c1-15(17-8-10-18(11-9-17)22(2,3)4)24-21(25)23-14-16-7-12-19(26-5)20(13-16)27-6/h7-13,15H,14H2,1-6H3,(H2,23,24,25)
InChIKeyLFEDAJOJHJNQMU-UHFFFAOYSA-N
XLogP4.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3,4-difluorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51274117
1-[1-(4-tert-butylphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 60541279
N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide
CID 47075828
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea
CID 55769817
tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate
CID 95302636
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-N'-(1-phenylethyl)propanediamide
CID 108962124
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea
CID 52512412
1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]urea
CID 55683902
1-[2-(4-bromophenyl)ethyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]urea
CID 108902279
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 42934544

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 60541277) is 1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NC(C)c2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is LFEDAJOJHJNQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-15(17-8-10-18(11-9-17)22(2,3)4)24-21(25)23-14-16-7-12-19(26-5)20(13-16)27-6/h7-13,15H,14H2,1-6H3,(H2,23,24,25).
What are the key properties of 1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 370.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 60541277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).