2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide

C25H26ClN5O3 — CID 44819373

IUPAC2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide
SMILESCN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)c(Cl)c3)c2)cc1
InChIInChI=1S/C25H26ClN5O3/c1-31(2)15-16-6-8-19(9-7-16)29-24(33)18-5-3-4-17(12-18)14-28-25(34)30-20-10-11-21(23(27)32)22(26)13-20/h3-13H,14-15H2,1-2H3,(H2,27,32)(H,29,33)(H2,28,30,34)
InChIKeyDXAVMMHZLHOUCW-UHFFFAOYSA-N
MW479.97 g/mol
LogP4.07
Rot. Bonds8

About 2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide

2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide (PubChem CID 44819373) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide
PubChem CID44819373
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide
SMILESCN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)c(Cl)c3)c2)cc1
InChIInChI=1S/C25H26ClN5O3/c1-31(2)15-16-6-8-19(9-7-16)29-24(33)18-5-3-4-17(12-18)14-28-25(34)30-20-10-11-21(23(27)32)22(26)13-20/h3-13H,14-15H2,1-2H3,(H2,27,32)(H,29,33)(H2,28,30,34)
InChIKeyDXAVMMHZLHOUCW-UHFFFAOYSA-N
XLogP4.07
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide?
The IUPAC name of 2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide (CID 44819373) is 2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide.
What is the SMILES notation for 2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide?
The canonical SMILES for 2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide is CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)c(Cl)c3)c2)cc1.
What is the InChIKey of 2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide?
The InChIKey is DXAVMMHZLHOUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-31(2)15-16-6-8-19(9-7-16)29-24(33)18-5-3-4-17(12-18)14-28-25(34)30-20-10-11-21(23(27)32)22(26)13-20/h3-13H,14-15H2,1-2H3,(H2,27,32)(H,29,33)(H2,28,30,34).
What are the key properties of 2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide?
2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide has a molecular weight of 479.97 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methylcarbamoylamino]benzamide is sourced from PubChem (CID 44819373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).