1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea

C13H16Cl2N2O2 — CID 54114932

IUPAC1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea
SMILESC=CCONC(=O)NC(C)(C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16Cl2N2O2/c1-4-5-19-17-12(18)16-13(2,3)9-6-10(14)8-11(15)7-9/h4,6-8H,1,5H2,2-3H3,(H2,16,17,18)
InChIKeyNJRKLDGNQOTIGN-UHFFFAOYSA-N
MW303.19 g/mol
LogP3.65
Rot. Bonds5

About 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea

1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea (PubChem CID 54114932) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea.

Molecular Properties

Compound Name1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea
PubChem CID54114932
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea
SMILESC=CCONC(=O)NC(C)(C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16Cl2N2O2/c1-4-5-19-17-12(18)16-13(2,3)9-6-10(14)8-11(15)7-9/h4,6-8H,1,5H2,2-3H3,(H2,16,17,18)
InChIKeyNJRKLDGNQOTIGN-UHFFFAOYSA-N
XLogP3.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-(3,5-dichlorophenyl)propan-2-yl]carbamate
CID 110477784
1-[2-(3-chlorophenyl)propan-2-yl]-3-prop-2-enylurea
CID 110490627
N-[2-(3,5-dichlorophenyl)propan-2-yl]-2-methylpropanamide
CID 110478525
4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide
CID 10777831
4-[2-(3,5-dichlorophenyl)propan-2-ylamino]butan-2-one
CID 139705210
1-propan-2-yl-3-prop-2-enoxyurea
CID 131228005
1-(3,5-dichlorophenyl)-3-[2-(3,4-dimethoxyphenyl)propan-2-yl]urea
CID 113216726
2-(2,4-dichlorophenoxy)-N-prop-2-enoxyacetamide
CID 170771177
methyl 2-(3,5-dichlorophenyl)-2-(prop-2-enylamino)acetate
CID 55063476
2-(3,5-dichlorophenyl)-N-ethyl-2-methylpropanamide
CID 110487750
1-(4-chlorophenyl)-3-[2-(3-chlorophenyl)propan-2-yl]urea
CID 110446838
1-[(4-chlorophenyl)methyl]-3-[2-(4-methoxyphenyl)propan-2-yl]urea
CID 113216421

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea?
The IUPAC name of 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea (CID 54114932) is 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea.
What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea?
The canonical SMILES for 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea is C=CCONC(=O)NC(C)(C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea?
The InChIKey is NJRKLDGNQOTIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-4-5-19-17-12(18)16-13(2,3)9-6-10(14)8-11(15)7-9/h4,6-8H,1,5H2,2-3H3,(H2,16,17,18).
What are the key properties of 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea?
1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea has a molecular weight of 303.19 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-prop-2-enoxyurea is sourced from PubChem (CID 54114932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).