3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea

C16H17Cl2N3O — CID 42760129

IUPAC3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl2N3O/c1-3-9-21(11-12-6-5-10-20(12)2)16(22)19-14-8-4-7-13(17)15(14)18/h3-8,10H,1,9,11H2,2H3,(H,19,22)
InChIKeyFVPCDXUWWACMJD-UHFFFAOYSA-N
MW338.24 g/mol
LogP4.55
Rot. Bonds5

About 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea

3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea (PubChem CID 42760129) has the molecular formula C16H17Cl2N3O and a molecular weight of 338.24 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea
PubChem CID42760129
Molecular FormulaC16H17Cl2N3O
Molecular Weight338.24 g/mol
Exact Mass337.07
IUPAC Name3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl2N3O/c1-3-9-21(11-12-6-5-10-20(12)2)16(22)19-14-8-4-7-13(17)15(14)18/h3-8,10H,1,9,11H2,2H3,(H,19,22)
InChIKeyFVPCDXUWWACMJD-UHFFFAOYSA-N
XLogP4.55
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4243169
3-(2-methoxyphenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea
CID 42760139
N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3437303
3-(2,3-dichlorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423861
N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3383199
3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-(1-phenylethyl)urea
CID 4006830
2-[(2,3-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768091
2-[(2,4-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3646630
3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide
CID 810067
2-[(2,3-dichlorophenyl)carbamoyl-prop-2-enylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4183757
2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4214323
3-(2,3-dichlorophenyl)-1,1-diethylurea
CID 4098247

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea?
The IUPAC name of 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea (CID 42760129) is 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea is C=CCN(Cc1cccn1C)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea?
The InChIKey is FVPCDXUWWACMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O/c1-3-9-21(11-12-6-5-10-20(12)2)16(22)19-14-8-4-7-13(17)15(14)18/h3-8,10H,1,9,11H2,2H3,(H,19,22).
What are the key properties of 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea?
3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea has a molecular weight of 338.24 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea is sourced from PubChem (CID 42760129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).