3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen

C26H33N5O2 — CID 143722601

IUPAC3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen
SMILESCN(C)CCc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)cc3)c2)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H27N5O2.3H2/c1-31(2)15-14-19-6-10-23(11-7-19)29-25(32)22-5-3-4-21(16-22)18-28-26(33)30-24-12-8-20(17-27)9-13-24;;;/h3-13,16H,14-15,18H2,1-2H3,(H,29,32)(H2,28,30,33);3*1H
InChIKeyUYMTUMZEWLTTJZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.97
Rot. Bonds8

About 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen

3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen (PubChem CID 143722601) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen.

Molecular Properties

Compound Name3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen
PubChem CID143722601
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen
SMILESCN(C)CCc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)cc3)c2)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C26H27N5O2.3H2/c1-31(2)15-14-19-6-10-23(11-7-19)29-25(32)22-5-3-4-21(16-22)18-28-26(33)30-24-12-8-20(17-27)9-13-24;;;/h3-13,16H,14-15,18H2,1-2H3,(H,29,32)(H2,28,30,33);3*1H
InChIKeyUYMTUMZEWLTTJZ-UHFFFAOYSA-N
XLogP4.97
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
CID 59190831
3-[[(4-carbamoylphenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
CID 59190802
3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 25056113
3-[[(4-cyanophenyl)methylamino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 119110720
3-N-butyl-1-N-(4-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109056438
3-(benzylcarbamoylamino)-N-(4-propylphenyl)benzamide
CID 20667039
3-N-benzyl-1-N-(4-cyanophenyl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109056164
1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886855
1-N-(4-cyanophenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109048122
3-[[(3-cyanophenyl)methyl-methylamino]methyl]-N-phenylbenzamide
CID 87021499
3,4-dichloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]benzamide
CID 25054825
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen?
The IUPAC name of 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen (CID 143722601) is 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen.
What is the SMILES notation for 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen?
The canonical SMILES for 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen is CN(C)CCc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)cc3)c2)cc1.[H][H].[H][H].[H][H].
What is the InChIKey of 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen?
The InChIKey is UYMTUMZEWLTTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2.3H2/c1-31(2)15-14-19-6-10-23(11-7-19)29-25(32)22-5-3-4-21(16-22)18-28-26(33)30-24-12-8-20(17-27)9-13-24;;;/h3-13,16H,14-15,18H2,1-2H3,(H,29,32)(H2,28,30,33);3*1H.
What are the key properties of 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen?
3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen has a molecular weight of 447.58 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen is sourced from PubChem (CID 143722601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).