1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea

C17H20ClN3O — CID 110416084

IUPAC1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)Nc2ccc(Cl)cc2)c(C)n1C1CC1
InChIInChI=1S/C17H20ClN3O/c1-11-9-13(12(2)21(11)16-7-8-16)10-19-17(22)20-15-5-3-14(18)4-6-15/h3-6,9,16H,7-8,10H2,1-2H3,(H2,19,20,22)
InChIKeyIJKWJTXLLKHINA-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.41
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea

1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea (PubChem CID 110416084) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea
PubChem CID110416084
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea
SMILESCc1cc(CNC(=O)Nc2ccc(Cl)cc2)c(C)n1C1CC1
InChIInChI=1S/C17H20ClN3O/c1-11-9-13(12(2)21(11)16-7-8-16)10-19-17(22)20-15-5-3-14(18)4-6-15/h3-6,9,16H,7-8,10H2,1-2H3,(H2,19,20,22)
InChIKeyIJKWJTXLLKHINA-UHFFFAOYSA-N
XLogP4.41
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea
CID 110641778
1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928382
1-cyclohexyl-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea
CID 110641769
1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928587
methyl 4-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylamino]-4-oxobutanoate
CID 110786306
1-(4-chlorophenyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea
CID 17378582
N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-2,3,4-trifluorobenzamide
CID 110641710
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-(4-chlorophenyl)-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 110747513
N-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-3-thiophen-2-ylpropanamide
CID 110641784
N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-2-methylpropanamide
CID 110641674
1-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47159445

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea (CID 110416084) is 1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea is Cc1cc(CNC(=O)Nc2ccc(Cl)cc2)c(C)n1C1CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea?
The InChIKey is IJKWJTXLLKHINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-11-9-13(12(2)21(11)16-7-8-16)10-19-17(22)20-15-5-3-14(18)4-6-15/h3-6,9,16H,7-8,10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea?
1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea has a molecular weight of 317.82 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]urea is sourced from PubChem (CID 110416084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).