1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea

C19H27N3O — CID 108886840

IUPAC1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea
SMILESCC(C)CN(CC(C)C)C(=O)Nc1ccc(-n2cccc2)cc1
InChIInChI=1S/C19H27N3O/c1-15(2)13-22(14-16(3)4)19(23)20-17-7-9-18(10-8-17)21-11-5-6-12-21/h5-12,15-16H,13-14H2,1-4H3,(H,20,23)
InChIKeyYAKFBKJWLBAWOR-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.62
Rot. Bonds6

About 1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea

1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea (PubChem CID 108886840) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is 1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea.

Molecular Properties

Compound Name1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea
PubChem CID108886840
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea
SMILESCC(C)CN(CC(C)C)C(=O)Nc1ccc(-n2cccc2)cc1
InChIInChI=1S/C19H27N3O/c1-15(2)13-22(14-16(3)4)19(23)20-17-7-9-18(10-8-17)21-11-5-6-12-21/h5-12,15-16H,13-14H2,1-4H3,(H,20,23)
InChIKeyYAKFBKJWLBAWOR-UHFFFAOYSA-N
XLogP4.62
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-(4-pyrrol-1-ylphenyl)butanamide
CID 110726327
methyl N-(4-pyrrol-1-ylphenyl)carbamate
CID 110726346
3-[4-[methoxy(methyl)sulfamoyl]phenyl]-1,1-bis(2-methylpropyl)urea
CID 51118606
1-(3,3-diphenylpropyl)-3-(4-methylphenyl)-1-(2-methylpropyl)urea
CID 69028236
4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid
CID 110471076
(E)-N-(4-pyrrol-1-ylphenyl)but-2-enamide
CID 110470241
3-(2,3-dimethylquinoxalin-6-yl)-1,1-bis(2-methylpropyl)urea
CID 108885651
methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate
CID 138657696
1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea
CID 108886776
N,N-diethyl-4-pyrrol-1-ylbenzamide
CID 60682055
3-(2-iodophenyl)-1,1-bis(2-methylpropyl)urea
CID 47258185
2-cyano-N-(4-pyrrol-1-ylphenyl)acetamide
CID 110470122

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea?
The IUPAC name of 1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea (CID 108886840) is 1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea.
What is the SMILES notation for 1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea?
The canonical SMILES for 1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea is CC(C)CN(CC(C)C)C(=O)Nc1ccc(-n2cccc2)cc1.
What is the InChIKey of 1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea?
The InChIKey is YAKFBKJWLBAWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-15(2)13-22(14-16(3)4)19(23)20-17-7-9-18(10-8-17)21-11-5-6-12-21/h5-12,15-16H,13-14H2,1-4H3,(H,20,23).
What are the key properties of 1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea?
1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea has a molecular weight of 313.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea is sourced from PubChem (CID 108886840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).