1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea

C26H31N3O — CID 42704672

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
SMILESCc1cccc(NC(=O)N(CCc2ccccn2)Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H31N3O/c1-20-8-7-10-24(18-20)28-25(30)29(17-15-23-9-5-6-16-27-23)19-21-11-13-22(14-12-21)26(2,3)4/h5-14,16,18H,15,17,19H2,1-4H3,(H,28,30)
InChIKeyRXIVHYISEAWEFZ-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.96
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea

1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea (PubChem CID 42704672) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
PubChem CID42704672
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
SMILESCc1cccc(NC(=O)N(CCc2ccccn2)Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H31N3O/c1-20-8-7-10-24(18-20)28-25(30)29(17-15-23-9-5-6-16-27-23)19-21-11-13-22(14-12-21)26(2,3)4/h5-14,16,18H,15,17,19H2,1-4H3,(H,28,30)
InChIKeyRXIVHYISEAWEFZ-UHFFFAOYSA-N
XLogP5.96
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dimethylphenyl)-1-ethyl-1-(2-pyridin-2-ylethyl)urea
CID 23767643
ethyl 4-[[2-pyridin-2-ylethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]benzoate
CID 42696075
3-(3,5-dimethylphenyl)-1-(2-phenylethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084600
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42725112
1-[(3-methylthiophen-2-yl)methyl]-3-phenyl-1-(2-pyridin-2-ylethyl)urea
CID 42703373
3-(3-chlorophenyl)-1-(2-phenylethyl)-1-(pyridin-2-ylmethyl)urea
CID 121084605
3-[benzyl-[(3-methylphenyl)carbamoyl]amino]propanamide
CID 10495245
3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
CID 42702097
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42725101
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42697255
3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea
CID 23820633
1-[[4-(aminomethyl)phenyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 60921949

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea (CID 42704672) is 1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea is Cc1cccc(NC(=O)N(CCc2ccccn2)Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea?
The InChIKey is RXIVHYISEAWEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-20-8-7-10-24(18-20)28-25(30)29(17-15-23-9-5-6-16-27-23)19-21-11-13-22(14-12-21)26(2,3)4/h5-14,16,18H,15,17,19H2,1-4H3,(H,28,30).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea?
1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea has a molecular weight of 401.55 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-(3-methylphenyl)-1-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 42704672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).