3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea

C25H35N3O — CID 42702545

IUPAC3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCC(C)(C)c1ccc(CN(CCN2CCCC2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C25H35N3O/c1-25(2,3)23-13-11-22(12-14-23)20-28(18-17-27-15-7-8-16-27)24(29)26-19-21-9-5-4-6-10-21/h4-6,9-14H,7-8,15-20H2,1-3H3,(H,26,29)
InChIKeyVXYGJOSESDBQFC-UHFFFAOYSA-N
MW393.58 g/mol
LogP4.79
Rot. Bonds7

About 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea

3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 42702545) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID42702545
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCC(C)(C)c1ccc(CN(CCN2CCCC2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C25H35N3O/c1-25(2,3)23-13-11-22(12-14-23)20-28(18-17-27-15-7-8-16-27)24(29)26-19-21-9-5-4-6-10-21/h4-6,9-14H,7-8,15-20H2,1-3H3,(H,26,29)
InChIKeyVXYGJOSESDBQFC-UHFFFAOYSA-N
XLogP4.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2-phenyl-N-(2-piperidin-1-ylethyl)acetamide
CID 42697562
1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 42702546
3-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea
CID 42706411
3-benzyl-1-[(3-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)urea
CID 110670133
3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 156782432
3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea
CID 156782379
1-benzyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-propylurea
CID 87000273
1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea
CID 3060889
1-benzyl-1-(2-hydroxyethyl)-3-[(4-methylphenyl)methyl]urea
CID 108899087
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)urea
CID 59826221
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea
CID 42704635
2-(azepan-1-yl)-N-benzyl-N-methylethanamine
CID 54806241

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 42702545) is 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea is CC(C)(C)c1ccc(CN(CCN2CCCC2)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is VXYGJOSESDBQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-25(2,3)23-13-11-22(12-14-23)20-28(18-17-27-15-7-8-16-27)24(29)26-19-21-9-5-4-6-10-21/h4-6,9-14H,7-8,15-20H2,1-3H3,(H,26,29).
What are the key properties of 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea?
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 393.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 42702545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).