1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea

C19H17ClN2O — CID 3557641

IUPAC1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea
SMILESCc1cc(Cl)cc(C)c1NC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C19H17ClN2O/c1-12-10-15(20)11-13(2)18(12)22-19(23)21-17-9-5-7-14-6-3-4-8-16(14)17/h3-11H,1-2H3,(H2,21,22,23)
InChIKeyRRYSPWZXKBHPBZ-UHFFFAOYSA-N
MW324.81 g/mol
LogP5.75
Rot. Bonds2

About 1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea

1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea (PubChem CID 3557641) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea
PubChem CID3557641
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea
SMILESCc1cc(Cl)cc(C)c1NC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C19H17ClN2O/c1-12-10-15(20)11-13(2)18(12)22-19(23)21-17-9-5-7-14-6-3-4-8-16(14)17/h3-11H,1-2H3,(H2,21,22,23)
InChIKeyRRYSPWZXKBHPBZ-UHFFFAOYSA-N
XLogP5.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.81
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea?
The IUPAC name of 1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea (CID 3557641) is 1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea?
The canonical SMILES for 1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea is Cc1cc(Cl)cc(C)c1NC(=O)Nc1cccc2ccccc12.
What is the InChIKey of 1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea?
The InChIKey is RRYSPWZXKBHPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O/c1-12-10-15(20)11-13(2)18(12)22-19(23)21-17-9-5-7-14-6-3-4-8-16(14)17/h3-11H,1-2H3,(H2,21,22,23).
What are the key properties of 1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea?
1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea has a molecular weight of 324.81 g/mol, XLogP of 5.75, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,6-dimethylphenyl)-3-naphthalen-1-ylurea is sourced from PubChem (CID 3557641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).