[2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane

C37H61N3O2 — CID 143393670

IUPAC[2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane
SMILESCCC.CCCCN(CCC)c1ccc(C)cc1C(=O)N1CCC(C)CC1.CCc1cccc(C(C)C)c1NC(C)=O
InChIInChI=1S/C21H34N2O.C13H19NO.C3H8/c1-5-7-13-22(12-6-2)20-9-8-18(4)16-19(20)21(24)23-14-10-17(3)11-15-23;1-5-11-7-6-8-12(9(2)3)13(11)14-10(4)15;1-3-2/h8-9,16-17H,5-7,10-15H2,1-4H3;6-9H,5H2,1-4H3,(H,14,15);3H2,1-2H3
InChIKeyXSBCNTXFJUVNTA-UHFFFAOYSA-N
MW579.91 g/mol
LogP9.63
Rot. Bonds10

About [2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane

[2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane (PubChem CID 143393670) has the molecular formula C37H61N3O2 and a molecular weight of 579.91 g/mol. Its IUPAC name is [2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane.

Molecular Properties

Compound Name[2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane
PubChem CID143393670
Molecular FormulaC37H61N3O2
Molecular Weight579.91 g/mol
Exact Mass579.48
IUPAC Name[2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane
SMILESCCC.CCCCN(CCC)c1ccc(C)cc1C(=O)N1CCC(C)CC1.CCc1cccc(C(C)C)c1NC(C)=O
InChIInChI=1S/C21H34N2O.C13H19NO.C3H8/c1-5-7-13-22(12-6-2)20-9-8-18(4)16-19(20)21(24)23-14-10-17(3)11-15-23;1-5-11-7-6-8-12(9(2)3)13(11)14-10(4)15;1-3-2/h8-9,16-17H,5-7,10-15H2,1-4H3;6-9H,5H2,1-4H3,(H,14,15);3H2,1-2H3
InChIKeyXSBCNTXFJUVNTA-UHFFFAOYSA-N
XLogP9.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.91
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-amino-2-(dipropylamino)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 91683046
1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 3438761
1-(cyclopropylmethyl)-3-(2-ethyl-6-propan-2-ylphenyl)-1-propylurea
CID 3684138
3-(4-methylpiperidine-1-carbonyl)-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 109052346
[5-amino-2-(diethylamino)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 91683055
(2-fluoro-5-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 62510549
[5-amino-2-(dipropylamino)phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 100805150
[5-amino-2-(dipropylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 91683050
N-(2,6-diethylphenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 22197689
[5-amino-2-(dipropylamino)phenyl]-piperidin-1-ylmethanone
CID 91683043
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide
CID 46373883

Frequently Asked Questions

What is the IUPAC name of [2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane?
The IUPAC name of [2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane (CID 143393670) is [2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane.
What is the SMILES notation for [2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane?
The canonical SMILES for [2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane is CCC.CCCCN(CCC)c1ccc(C)cc1C(=O)N1CCC(C)CC1.CCc1cccc(C(C)C)c1NC(C)=O.
What is the InChIKey of [2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane?
The InChIKey is XSBCNTXFJUVNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O.C13H19NO.C3H8/c1-5-7-13-22(12-6-2)20-9-8-18(4)16-19(20)21(24)23-14-10-17(3)11-15-23;1-5-11-7-6-8-12(9(2)3)13(11)14-10(4)15;1-3-2/h8-9,16-17H,5-7,10-15H2,1-4H3;6-9H,5H2,1-4H3,(H,14,15);3H2,1-2H3.
What are the key properties of [2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane?
[2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane has a molecular weight of 579.91 g/mol, XLogP of 9.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl(propyl)amino]-5-methylphenyl]-(4-methylpiperidin-1-yl)methanone;N-(2-ethyl-6-propan-2-ylphenyl)acetamide;propane is sourced from PubChem (CID 143393670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).