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

C25H28ClN3O3 — CID 90656235

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H28ClN3O3/c1-29(2)16-15-23(18-7-5-4-6-8-18)32-21-12-9-19(10-13-21)27-25(30)28-20-11-14-24(31-3)22(26)17-20/h4-14,17,23H,15-16H2,1-3H3,(H2,27,28,30)
InChIKeyGYHKHLIPGJBUBR-UHFFFAOYSA-N
MW453.97 g/mol
LogP6.06
Rot. Bonds9

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

1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea (PubChem CID 90656235) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea
PubChem CID90656235
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H28ClN3O3/c1-29(2)16-15-23(18-7-5-4-6-8-18)32-21-12-9-19(10-13-21)27-25(30)28-20-11-14-24(31-3)22(26)17-20/h4-14,17,23H,15-16H2,1-3H3,(H2,27,28,30)
InChIKeyGYHKHLIPGJBUBR-UHFFFAOYSA-N
XLogP6.06
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea (CID 90656235) is 1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea is COc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea?
The InChIKey is GYHKHLIPGJBUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-29(2)16-15-23(18-7-5-4-6-8-18)32-21-12-9-19(10-13-21)27-25(30)28-20-11-14-24(31-3)22(26)17-20/h4-14,17,23H,15-16H2,1-3H3,(H2,27,28,30).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea?
1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea has a molecular weight of 453.97 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea is sourced from PubChem (CID 90656235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).