1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine

C49H82N6O3 — CID 161220157

IUPAC1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine
SMILESC.CC(C)Nc1cc(C(=O)C(C)C)cc(C(=O)C(C)C)c1.CC(C)Nc1cc(NC(C)C)cc(C(=O)C(C)C)c1.CC(C)Nc1cc(NC(C)C)cc(NC(C)C)c1
InChIInChI=1S/C17H25NO2.C16H26N2O.C15H27N3.CH4/c1-10(2)16(19)13-7-14(17(20)11(3)4)9-15(8-13)18-12(5)6;1-10(2)16(19)13-7-14(17-11(3)4)9-15(8-13)18-12(5)6;1-10(2)16-13-7-14(17-11(3)4)9-15(8-13)18-12(5)6;/h7-12,18H,1-6H3;7-12,17-18H,1-6H3;7-12,16-18H,1-6H3;1H4
InChIKeyUXJYBGIQVWAPKO-UHFFFAOYSA-N
MW803.23 g/mol
LogP13.13
Rot. Bonds18

About 1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine

1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine (PubChem CID 161220157) has the molecular formula C49H82N6O3 and a molecular weight of 803.23 g/mol. Its IUPAC name is 1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine.

Molecular Properties

Compound Name1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine
PubChem CID161220157
Molecular FormulaC49H82N6O3
Molecular Weight803.23 g/mol
Exact Mass802.64
IUPAC Name1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine
SMILESC.CC(C)Nc1cc(C(=O)C(C)C)cc(C(=O)C(C)C)c1.CC(C)Nc1cc(NC(C)C)cc(C(=O)C(C)C)c1.CC(C)Nc1cc(NC(C)C)cc(NC(C)C)c1
InChIInChI=1S/C17H25NO2.C16H26N2O.C15H27N3.CH4/c1-10(2)16(19)13-7-14(17(20)11(3)4)9-15(8-13)18-12(5)6;1-10(2)16(19)13-7-14(17-11(3)4)9-15(8-13)18-12(5)6;1-10(2)16-13-7-14(17-11(3)4)9-15(8-13)18-12(5)6;/h7-12,18H,1-6H3;7-12,17-18H,1-6H3;7-12,16-18H,1-6H3;1H4
InChIKeyUXJYBGIQVWAPKO-UHFFFAOYSA-N
XLogP13.13
TPSA123.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.23
LogP ≤ 513.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine with MolForge

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Related Compounds

1-[3-(ethylamino)-5-(propan-2-ylamino)phenyl]-2-methylpropan-1-one
CID 146976861
5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 23390748
3-(methylamino)-5-(propan-2-ylamino)benzoic acid
CID 129261786
N-[3,5-bis(2-methylpropanoyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 177095457
1-[3-acetyl-5-(ethylamino)phenyl]-2-methylpropan-1-one;ethane
CID 142455262
1-[3-acetyl-5-[3-acetyl-5-(2-methylpropanoyl)phenoxy]phenyl]-2-methylpropan-1-one
CID 167100943
1-[3-(3,5-diacetylphenoxy)-5-(2-methylpropanoyl)phenyl]-2-methylpropan-1-one
CID 155206864
2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
CID 162169030
2-methyl-1-[5-(2-methylpropanoyl)-3-pyridinyl]propan-1-one
CID 59440305
5-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 79694248
2,6-difluoro-4-(propan-2-ylamino)benzoic acid
CID 127018732
5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 79694524

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine?
The IUPAC name of 1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine (CID 161220157) is 1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine.
What is the SMILES notation for 1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine?
The canonical SMILES for 1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine is C.CC(C)Nc1cc(C(=O)C(C)C)cc(C(=O)C(C)C)c1.CC(C)Nc1cc(NC(C)C)cc(C(=O)C(C)C)c1.CC(C)Nc1cc(NC(C)C)cc(NC(C)C)c1.
What is the InChIKey of 1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine?
The InChIKey is UXJYBGIQVWAPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.C16H26N2O.C15H27N3.CH4/c1-10(2)16(19)13-7-14(17(20)11(3)4)9-15(8-13)18-12(5)6;1-10(2)16(19)13-7-14(17-11(3)4)9-15(8-13)18-12(5)6;1-10(2)16-13-7-14(17-11(3)4)9-15(8-13)18-12(5)6;/h7-12,18H,1-6H3;7-12,17-18H,1-6H3;7-12,16-18H,1-6H3;1H4.
What are the key properties of 1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine?
1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine has a molecular weight of 803.23 g/mol, XLogP of 13.13, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine is sourced from PubChem (CID 161220157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).