1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea

C15H22Cl2N2O — CID 102916216

IUPAC1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
SMILESCC(C)C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C15H22Cl2N2O/c1-9(2)12(10(3)4)8-18-15(20)19-11-5-6-13(16)14(17)7-11/h5-7,9-10,12H,8H2,1-4H3,(H2,18,19,20)
InChIKeyDHVTXFCWKGTWEM-UHFFFAOYSA-N
MW317.26 g/mol
LogP5.04
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea

1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea (PubChem CID 102916216) has the molecular formula C15H22Cl2N2O and a molecular weight of 317.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
PubChem CID102916216
Molecular FormulaC15H22Cl2N2O
Molecular Weight317.26 g/mol
Exact Mass316.11
IUPAC Name1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
SMILESCC(C)C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C15H22Cl2N2O/c1-9(2)12(10(3)4)8-18-15(20)19-11-5-6-13(16)14(17)7-11/h5-7,9-10,12H,8H2,1-4H3,(H2,18,19,20)
InChIKeyDHVTXFCWKGTWEM-UHFFFAOYSA-N
XLogP5.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.26
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-dichlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]urea
CID 40653606
1-(3,4-dichlorophenyl)-3-(2,3-dihydroxypropyl)urea
CID 3712239
1-(2,5-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916204
1-(3-methylphenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916197
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea
CID 5058213
1-(3,4-dichlorophenyl)-3-[2-(furan-2-yl)-2-methoxyethyl]urea
CID 121145780
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
1-[2,2-bis(furan-2-yl)ethyl]-3-(3,4-dichlorophenyl)urea
CID 131701819
1-(3,4-dichlorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 5202458

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea (CID 102916216) is 1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea is CC(C)C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea?
The InChIKey is DHVTXFCWKGTWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2O/c1-9(2)12(10(3)4)8-18-15(20)19-11-5-6-13(16)14(17)7-11/h5-7,9-10,12H,8H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea?
1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea has a molecular weight of 317.26 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea is sourced from PubChem (CID 102916216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).