3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide

C25H23N5O2 — CID 25056113

IUPAC3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
SMILESN#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CCNC4)c2)cc1
InChIInChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-21-16-27-11-10-19(21)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
InChIKeyAZWXKWPFYCFFOQ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.78
Rot. Bonds5

About 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide

3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide (PubChem CID 25056113) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide.

Molecular Properties

Compound Name3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
PubChem CID25056113
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
SMILESN#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CCNC4)c2)cc1
InChIInChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-21-16-27-11-10-19(21)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
InChIKeyAZWXKWPFYCFFOQ-UHFFFAOYSA-N
XLogP3.78
TPSA106.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide with MolForge

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Related Compounds

4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 121005559
3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide
CID 59190831
3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-[4-[2-(dimethylamino)ethyl]phenyl]benzamide;molecular hydrogen
CID 143722601
N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 25055579
3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride
CID 90241749
3-cyano-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 2635737
1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886855
N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998461
3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide
CID 90241982
3-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057551
N-(4-cyanophenyl)-3-fluorobenzamide
CID 1122145
1-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(3-fluorophenyl)urea
CID 105357655

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide?
The IUPAC name of 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide (CID 25056113) is 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide.
What is the SMILES notation for 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide?
The canonical SMILES for 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide is N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CCNC4)c2)cc1.
What is the InChIKey of 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide?
The InChIKey is AZWXKWPFYCFFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-21-16-27-11-10-19(21)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32).
What are the key properties of 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide?
3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide has a molecular weight of 425.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide is sourced from PubChem (CID 25056113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).