3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide

C25H27ClN2O3 — CID 90656242

IUPAC3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H27ClN2O3/c1-28(2)16-15-23(18-7-5-4-6-8-18)31-21-12-10-20(11-13-21)27-25(29)19-9-14-24(30-3)22(26)17-19/h4-14,17,23H,15-16H2,1-3H3,(H,27,29)
InChIKeyDXAJRWYUVQJPNE-UHFFFAOYSA-N
MW438.96 g/mol
LogP5.67
Rot. Bonds9

About 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide

3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide (PubChem CID 90656242) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide
PubChem CID90656242
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H27ClN2O3/c1-28(2)16-15-23(18-7-5-4-6-8-18)31-21-12-10-20(11-13-21)27-25(29)19-9-14-24(30-3)22(26)17-19/h4-14,17,23H,15-16H2,1-3H3,(H,27,29)
InChIKeyDXAJRWYUVQJPNE-UHFFFAOYSA-N
XLogP5.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide (CID 90656242) is 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide?
The InChIKey is DXAJRWYUVQJPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-28(2)16-15-23(18-7-5-4-6-8-18)31-21-12-10-20(11-13-21)27-25(29)19-9-14-24(30-3)22(26)17-19/h4-14,17,23H,15-16H2,1-3H3,(H,27,29).
What are the key properties of 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide?
3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide has a molecular weight of 438.96 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 90656242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).