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

C25H27N5O3 — CID 44819372

IUPAC3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide
SMILESCN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)cc3)c2)cc1
InChIInChI=1S/C25H27N5O3/c1-30(2)16-17-6-10-21(11-7-17)28-24(32)20-5-3-4-18(14-20)15-27-25(33)29-22-12-8-19(9-13-22)23(26)31/h3-14H,15-16H2,1-2H3,(H2,26,31)(H,28,32)(H2,27,29,33)
InChIKeyRZNZSTXLRMIFPT-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.42
Rot. Bonds8

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

3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide (PubChem CID 44819372) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide
PubChem CID44819372
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide
SMILESCN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)cc3)c2)cc1
InChIInChI=1S/C25H27N5O3/c1-30(2)16-17-6-10-21(11-7-17)28-24(32)20-5-3-4-18(14-20)15-27-25(33)29-22-12-8-19(9-13-22)23(26)31/h3-14H,15-16H2,1-2H3,(H2,26,31)(H,28,32)(H2,27,29,33)
InChIKeyRZNZSTXLRMIFPT-UHFFFAOYSA-N
XLogP3.42
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide?
The IUPAC name of 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide (CID 44819372) is 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide.
What is the SMILES notation for 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide?
The canonical SMILES for 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide is CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)cc3)c2)cc1.
What is the InChIKey of 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide?
The InChIKey is RZNZSTXLRMIFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-30(2)16-17-6-10-21(11-7-17)28-24(32)20-5-3-4-18(14-20)15-27-25(33)29-22-12-8-19(9-13-22)23(26)31/h3-14H,15-16H2,1-2H3,(H2,26,31)(H,28,32)(H2,27,29,33).
What are the key properties of 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide?
3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide has a molecular weight of 445.52 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[(dimethylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 44819372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).