1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea

C16H21N3O2 — CID 86266800

IUPAC1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NCCC(O)c1cccn1C
InChIInChI=1S/C16H21N3O2/c1-12-6-3-4-7-13(12)18-16(21)17-10-9-15(20)14-8-5-11-19(14)2/h3-8,11,15,20H,9-10H2,1-2H3,(H2,17,18,21)
InChIKeyMJLJPVVWXZOQRX-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.58
Rot. Bonds5

About 1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea

1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea (PubChem CID 86266800) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea
PubChem CID86266800
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NCCC(O)c1cccn1C
InChIInChI=1S/C16H21N3O2/c1-12-6-3-4-7-13(12)18-16(21)17-10-9-15(20)14-8-5-11-19(14)2/h3-8,11,15,20H,9-10H2,1-2H3,(H2,17,18,21)
InChIKeyMJLJPVVWXZOQRX-UHFFFAOYSA-N
XLogP2.58
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(furan-3-yl)-3-hydroxypropyl]-3-(2-methylphenyl)urea
CID 97106401
1-cyclohexyl-3-[(3R)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea
CID 99998094
1-(1,3-benzodioxol-5-yl)-3-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]urea
CID 99998137
1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(2-methylphenyl)urea
CID 71804286
N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-phenylsulfanylpropanamide
CID 86266724
1-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-(4-methylphenyl)urea
CID 90496420
N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]thiophene-3-carboxamide
CID 99997263
(E)-3-(2-chlorophenyl)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]prop-2-enamide
CID 86266725
2-(2-fluorophenoxy)-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]acetamide
CID 86266717
N'-[(4-fluorophenyl)methyl]-N-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide
CID 86266786
N'-[(4-fluorophenyl)methyl]-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]oxamide
CID 99997989
1-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 71788722

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea (CID 86266800) is 1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NCCC(O)c1cccn1C.
What is the InChIKey of 1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea?
The InChIKey is MJLJPVVWXZOQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-6-3-4-7-13(12)18-16(21)17-10-9-15(20)14-8-5-11-19(14)2/h3-8,11,15,20H,9-10H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea?
1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea has a molecular weight of 287.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 86266800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).