1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea

C16H23N3O2 — CID 98184642

IUPAC1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea
SMILESCOC[C@@H](C)NC(=O)NCc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C16H23N3O2/c1-13(12-21-2)18-16(20)17-11-14-5-7-15(8-6-14)19-9-3-4-10-19/h3-8,13H,9-12H2,1-2H3,(H2,17,18,20)/t13-/m1/s1
InChIKeyZDLXFOGWIQPSPJ-CYBMUJFWSA-N
MW289.38 g/mol
LogP1.90
Rot. Bonds6

About 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea

1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea (PubChem CID 98184642) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea
PubChem CID98184642
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea
SMILESCOC[C@@H](C)NC(=O)NCc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C16H23N3O2/c1-13(12-21-2)18-16(20)17-11-14-5-7-15(8-6-14)19-9-3-4-10-19/h3-8,13H,9-12H2,1-2H3,(H2,17,18,20)/t13-/m1/s1
InChIKeyZDLXFOGWIQPSPJ-CYBMUJFWSA-N
XLogP1.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 3391401
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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea?
The IUPAC name of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea (CID 98184642) is 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea.
What is the SMILES notation for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea?
The canonical SMILES for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea is COC[C@@H](C)NC(=O)NCc1ccc(N2CC=CC2)cc1.
What is the InChIKey of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea?
The InChIKey is ZDLXFOGWIQPSPJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-13(12-21-2)18-16(20)17-11-14-5-7-15(8-6-14)19-9-3-4-10-19/h3-8,13H,9-12H2,1-2H3,(H2,17,18,20)/t13-/m1/s1.
What are the key properties of 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea?
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea has a molecular weight of 289.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea is sourced from PubChem (CID 98184642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).