4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane

C36H54N4O — CID 177054438

IUPAC4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane
SMILESCC.CCCC(C)CC1CCCCC1C.Cc1cc(C(C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)nc(C)n1
InChIInChI=1S/C21H22N4O.C13H26.C2H6/c1-13-12-20(25-15(3)23-13)14(2)24-21(26)18-6-4-16(5-7-18)17-8-10-19(22)11-9-17;1-4-7-11(2)10-13-9-6-5-8-12(13)3;1-2/h4-12,14H,22H2,1-3H3,(H,24,26);11-13H,4-10H2,1-3H3;1-2H3
InChIKeyNDGIDVOGBVTVJX-UHFFFAOYSA-N
MW558.86 g/mol
LogP9.50
Rot. Bonds8

About 4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane

4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane (PubChem CID 177054438) has the molecular formula C36H54N4O and a molecular weight of 558.86 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane.

Molecular Properties

Compound Name4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane
PubChem CID177054438
Molecular FormulaC36H54N4O
Molecular Weight558.86 g/mol
Exact Mass558.43
IUPAC Name4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane
SMILESCC.CCCC(C)CC1CCCCC1C.Cc1cc(C(C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)nc(C)n1
InChIInChI=1S/C21H22N4O.C13H26.C2H6/c1-13-12-20(25-15(3)23-13)14(2)24-21(26)18-6-4-16(5-7-18)17-8-10-19(22)11-9-17;1-4-7-11(2)10-13-9-6-5-8-12(13)3;1-2/h4-12,14H,22H2,1-3H3,(H,24,26);11-13H,4-10H2,1-3H3;1-2H3
InChIKeyNDGIDVOGBVTVJX-UHFFFAOYSA-N
XLogP9.50
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.86
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)-N-[1-[2-methyl-6-(2,3,5-trimethylpyrrolidin-1-yl)pyrimidin-4-yl]ethyl]benzamide;ethane
CID 177054234
4-(4-aminophenyl)-N-[1-[2-methyl-6-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrimidin-4-yl]ethyl]benzamide
CID 177054256
4-(4-aminophenyl)-N-[(1S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
CID 177054304
4-amino-N-propan-2-ylbenzamide;ethane
CID 144913195
(2S,3aS,7aS)-1-[2-[3-(2-aminoethoxy)propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055459
4-amino-N-(1-cyclopentylethyl)benzamide;hydrochloride
CID 119782446
(2S,3aS,7aS)-1-[2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-6-[1-[[4-(4-aminophenyl)benzoyl]amino]ethyl]pyrimidin-4-yl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054714
4-amino-N-hexan-3-ylbenzamide
CID 62094734
(2S,3aS,7aS)-1-[2-methyl-6-[(1S)-1-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]ethyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 177055330
4-amino-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 81407597
4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 43698122
4-amino-N-butan-2-ylbenzamide
CID 3503917

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane?
The IUPAC name of 4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane (CID 177054438) is 4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane.
What is the SMILES notation for 4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane?
The canonical SMILES for 4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane is CC.CCCC(C)CC1CCCCC1C.Cc1cc(C(C)NC(=O)c2ccc(-c3ccc(N)cc3)cc2)nc(C)n1.
What is the InChIKey of 4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane?
The InChIKey is NDGIDVOGBVTVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.C13H26.C2H6/c1-13-12-20(25-15(3)23-13)14(2)24-21(26)18-6-4-16(5-7-18)17-8-10-19(22)11-9-17;1-4-7-11(2)10-13-9-6-5-8-12(13)3;1-2/h4-12,14H,22H2,1-3H3,(H,24,26);11-13H,4-10H2,1-3H3;1-2H3.
What are the key properties of 4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane?
4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane has a molecular weight of 558.86 g/mol, XLogP of 9.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]benzamide;ethane;1-methyl-2-(2-methylpentyl)cyclohexane is sourced from PubChem (CID 177054438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).