1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea

C16H20ClN3O2 — CID 111474823

IUPAC1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)Nc1ccc(Cl)cc1-n1cccc1
InChIInChI=1S/C16H20ClN3O2/c1-12(6-9-21)11-18-16(22)19-14-5-4-13(17)10-15(14)20-7-2-3-8-20/h2-5,7-8,10,12,21H,6,9,11H2,1H3,(H2,18,19,22)
InChIKeyIPGFONXPCJGXNS-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.27
Rot. Bonds6

About 1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea

1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea (PubChem CID 111474823) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea.

Molecular Properties

Compound Name1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea
PubChem CID111474823
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)Nc1ccc(Cl)cc1-n1cccc1
InChIInChI=1S/C16H20ClN3O2/c1-12(6-9-21)11-18-16(22)19-14-5-4-13(17)10-15(14)20-7-2-3-8-20/h2-5,7-8,10,12,21H,6,9,11H2,1H3,(H2,18,19,22)
InChIKeyIPGFONXPCJGXNS-UHFFFAOYSA-N
XLogP3.27
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(4-chloro-2-pyrrol-1-ylphenyl)-N-(3-hydroxy-2-methylpropyl)oxamide
CID 111797083
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473329
N-(4-chloro-2-pyrrol-1-ylphenyl)pentanamide
CID 56530685
1-(2-bromophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111472557
5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82014613
1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea
CID 97092982
1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 66106705
N-(4-chloro-2-pyrrol-1-ylphenyl)-2-phenylacetamide
CID 56582364
1-[(4-chlorophenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111487017
2-amino-5-chloro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 66091263
1-[1-(2,4-dichlorophenyl)propan-2-yl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111505680
1-(5-chloro-2-fluorophenyl)-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea
CID 111521056

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The IUPAC name of 1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea (CID 111474823) is 1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea.
What is the SMILES notation for 1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The canonical SMILES for 1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea is CC(CCO)CNC(=O)Nc1ccc(Cl)cc1-n1cccc1.
What is the InChIKey of 1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The InChIKey is IPGFONXPCJGXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-12(6-9-21)11-18-16(22)19-14-5-4-13(17)10-15(14)20-7-2-3-8-20/h2-5,7-8,10,12,21H,6,9,11H2,1H3,(H2,18,19,22).
What are the key properties of 1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea?
1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea has a molecular weight of 321.81 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea is sourced from PubChem (CID 111474823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).