1-[2-(3-Chlorophenyl)ethyl]-3-[4-(propan-2-yl)phenyl]urea

C18H21ClN2O — CID 17380995

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)C1=CC=C(C=C1)NC(=O)NCCC2=CC(=CC=C2)Cl
InChIInChI=1S/C18H21ClN2O/c1-13(2)15-6-8-17(9-7-15)21-18(22)20-11-10-14-4-3-5-16(19)12-14/h3-9,12-13H,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyNZECUVLONVJARU-UHFFFAOYSA-N
MW316.80 g/mol
LogP4.60
Rot. Bonds5

About 1-[2-(3-Chlorophenyl)ethyl]-3-[4-(propan-2-yl)phenyl]urea

1-[2-(3-Chlorophenyl)ethyl]-3-[4-(propan-2-yl)phenyl]urea (PubChem CID 17380995) has the molecular formula C18H21ClN2O and a molecular weight of 316.80 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-Chlorophenyl)ethyl]-3-[4-(propan-2-yl)phenyl]urea
PubChem CID17380995
Molecular FormulaC18H21ClN2O
Molecular Weight316.80 g/mol
Exact Mass316.13
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)C1=CC=C(C=C1)NC(=O)NCCC2=CC(=CC=C2)Cl
InChIInChI=1S/C18H21ClN2O/c1-13(2)15-6-8-17(9-7-15)21-18(22)20-11-10-14-4-3-5-16(19)12-14/h3-9,12-13H,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyNZECUVLONVJARU-UHFFFAOYSA-N
XLogP4.60
TPSA41.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity340

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.80
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-Chlorophenyl)ethyl]-3-[4-(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[2-(3-Chlorophenyl)ethyl]-3-[4-(propan-2-yl)phenyl]urea (CID 17380995) is 1-[2-(3-chlorophenyl)ethyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[2-(3-Chlorophenyl)ethyl]-3-[4-(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[2-(3-Chlorophenyl)ethyl]-3-[4-(propan-2-yl)phenyl]urea is CC(C)C1=CC=C(C=C1)NC(=O)NCCC2=CC(=CC=C2)Cl.
What is the InChIKey of 1-[2-(3-Chlorophenyl)ethyl]-3-[4-(propan-2-yl)phenyl]urea?
The InChIKey is NZECUVLONVJARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-13(2)15-6-8-17(9-7-15)21-18(22)20-11-10-14-4-3-5-16(19)12-14/h3-9,12-13H,10-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-Chlorophenyl)ethyl]-3-[4-(propan-2-yl)phenyl]urea?
1-[2-(3-Chlorophenyl)ethyl]-3-[4-(propan-2-yl)phenyl]urea has a molecular weight of 316.80 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-Chlorophenyl)ethyl]-3-[4-(propan-2-yl)phenyl]urea is sourced from PubChem (CID 17380995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).