N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide

C31H39N5O2 — CID 67423580

IUPACN-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide
SMILESCN(C)CC(C)(C)CC(NC(=O)Nc1ccc2c(c1)CCC2)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C31H39N5O2/c1-31(2,20-36(3)4)19-28(35-30(38)33-25-17-16-21-8-7-9-24(21)18-25)22-12-14-23(15-13-22)29(37)34-27-11-6-5-10-26(27)32/h5-6,10-18,28H,7-9,19-20,32H2,1-4H3,(H,34,37)(H2,33,35,38)
InChIKeyTYNCYJZKPXYJIZ-UHFFFAOYSA-N
MW513.69 g/mol
LogP5.85
Rot. Bonds9

About N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide

N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide (PubChem CID 67423580) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide
PubChem CID67423580
Molecular FormulaC31H39N5O2
Molecular Weight513.69 g/mol
Exact Mass513.31
IUPAC NameN-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide
SMILESCN(C)CC(C)(C)CC(NC(=O)Nc1ccc2c(c1)CCC2)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C31H39N5O2/c1-31(2,20-36(3)4)19-28(35-30(38)33-25-17-16-21-8-7-9-24(21)18-25)22-12-14-23(15-13-22)29(37)34-27-11-6-5-10-26(27)32/h5-6,10-18,28H,7-9,19-20,32H2,1-4H3,(H,34,37)(H2,33,35,38)
InChIKeyTYNCYJZKPXYJIZ-UHFFFAOYSA-N
XLogP5.85
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-5-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)butyl]pyridine-2-carboxamide
CID 68965213
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CID 68808140
N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide
CID 67423457
N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide
CID 58000994
1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(4-methylphenyl)propyl]urea
CID 17249377
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 29057320
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]urea
CID 29057333
N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide
CID 69026373
4-tert-butyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide
CID 140896281
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
N-[2-(2-aminoethylcarbamoyl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 120604023
1-phenyl-3-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
CID 99975074

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide (CID 67423580) is N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide is CN(C)CC(C)(C)CC(NC(=O)Nc1ccc2c(c1)CCC2)c1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide?
The InChIKey is TYNCYJZKPXYJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-31(2,20-36(3)4)19-28(35-30(38)33-25-17-16-21-8-7-9-24(21)18-25)22-12-14-23(15-13-22)29(37)34-27-11-6-5-10-26(27)32/h5-6,10-18,28H,7-9,19-20,32H2,1-4H3,(H,34,37)(H2,33,35,38).
What are the key properties of N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide?
N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide has a molecular weight of 513.69 g/mol, XLogP of 5.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide is sourced from PubChem (CID 67423580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).