1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea

C25H28ClN3O2 — CID 90656233

IUPAC1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H28ClN3O2/c1-18-9-10-21(17-23(18)26)28-25(30)27-20-11-13-22(14-12-20)31-24(15-16-29(2)3)19-7-5-4-6-8-19/h4-14,17,24H,15-16H2,1-3H3,(H2,27,28,30)
InChIKeyNWKUYTHJFNHGBE-UHFFFAOYSA-N
MW437.97 g/mol
LogP6.36
Rot. Bonds8

About 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea

1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea (PubChem CID 90656233) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea
PubChem CID90656233
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H28ClN3O2/c1-18-9-10-21(17-23(18)26)28-25(30)27-20-11-13-22(14-12-20)31-24(15-16-29(2)3)19-7-5-4-6-8-19/h4-14,17,24H,15-16H2,1-3H3,(H2,27,28,30)
InChIKeyNWKUYTHJFNHGBE-UHFFFAOYSA-N
XLogP6.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea (CID 90656233) is 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea?
The InChIKey is NWKUYTHJFNHGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-18-9-10-21(17-23(18)26)28-25(30)27-20-11-13-22(14-12-20)31-24(15-16-29(2)3)19-7-5-4-6-8-19/h4-14,17,24H,15-16H2,1-3H3,(H2,27,28,30).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea?
1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea has a molecular weight of 437.97 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea is sourced from PubChem (CID 90656233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).