1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea

C18H22N4O — CID 86812891

IUPAC1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)Nc2cc(C#N)cn2C(C)(C)C)c1
InChIInChI=1S/C18H22N4O/c1-13-6-5-7-14(8-13)11-20-17(23)21-16-9-15(10-19)12-22(16)18(2,3)4/h5-9,12H,11H2,1-4H3,(H2,20,21,23)
InChIKeyAHJODJLPLNGCNG-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.74
Rot. Bonds3

About 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea

1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea (PubChem CID 86812891) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea
PubChem CID86812891
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)Nc2cc(C#N)cn2C(C)(C)C)c1
InChIInChI=1S/C18H22N4O/c1-13-6-5-7-14(8-13)11-20-17(23)21-16-9-15(10-19)12-22(16)18(2,3)4/h5-9,12H,11H2,1-4H3,(H2,20,21,23)
InChIKeyAHJODJLPLNGCNG-UHFFFAOYSA-N
XLogP3.74
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-(2-thiophen-2-ylethyl)urea
CID 51133261
N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide
CID 154739958
N-[4-[(3-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898073
1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 47198183
N-(4-cyanophenyl)-2-[(3-methylphenyl)methylamino]acetamide
CID 108996859
1-[(3-methylphenyl)methyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871988
1-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47159445
1-(3-aminophenyl)-3-[(3-methylphenyl)methyl]urea
CID 54944882
1-[(3-methylphenyl)methyl]-3-(4-methyl-2-pyridinyl)urea
CID 108898245
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
1-(2-hydroxy-2,3-dimethylbutyl)-3-[(3-methylphenyl)methyl]urea
CID 111120935
1-(3,4-difluorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47194938

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea?
The IUPAC name of 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea (CID 86812891) is 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea?
The canonical SMILES for 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea is Cc1cccc(CNC(=O)Nc2cc(C#N)cn2C(C)(C)C)c1.
What is the InChIKey of 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea?
The InChIKey is AHJODJLPLNGCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13-6-5-7-14(8-13)11-20-17(23)21-16-9-15(10-19)12-22(16)18(2,3)4/h5-9,12H,11H2,1-4H3,(H2,20,21,23).
What are the key properties of 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea?
1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea has a molecular weight of 310.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea is sourced from PubChem (CID 86812891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).