3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide

C25H24ClN5O2 — CID 44819371

IUPAC3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide
SMILESCN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)c(Cl)c3)c2)cc1
InChIInChI=1S/C25H24ClN5O2/c1-31(2)16-17-6-9-21(10-7-17)29-24(32)19-5-3-4-18(12-19)15-28-25(33)30-22-11-8-20(14-27)23(26)13-22/h3-13H,15-16H2,1-2H3,(H,29,32)(H2,28,30,33)
InChIKeyXXLBWBWONGRALC-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.85
Rot. Bonds7

About 3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide

3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide (PubChem CID 44819371) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide
PubChem CID44819371
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide
SMILESCN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)c(Cl)c3)c2)cc1
InChIInChI=1S/C25H24ClN5O2/c1-31(2)16-17-6-9-21(10-7-17)29-24(32)19-5-3-4-18(12-19)15-28-25(33)30-22-11-8-20(14-27)23(26)13-22/h3-13H,15-16H2,1-2H3,(H,29,32)(H2,28,30,33)
InChIKeyXXLBWBWONGRALC-UHFFFAOYSA-N
XLogP4.85
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide?
The IUPAC name of 3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide (CID 44819371) is 3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide.
What is the SMILES notation for 3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide?
The canonical SMILES for 3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide is CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)c(Cl)c3)c2)cc1.
What is the InChIKey of 3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide?
The InChIKey is XXLBWBWONGRALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-31(2)16-17-6-9-21(10-7-17)29-24(32)19-5-3-4-18(12-19)15-28-25(33)30-22-11-8-20(14-27)23(26)13-22/h3-13H,15-16H2,1-2H3,(H,29,32)(H2,28,30,33).
What are the key properties of 3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide?
3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide has a molecular weight of 461.95 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chloro-4-cyanophenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 44819371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).