N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane

C31H51N3O3S — CID 145481717

IUPACN-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane
SMILESCC.CC.CC.COc1ccc(C(=O)Nc2cc(C)c(C(C)(C)CCC(C)(N)C#N)c(SC)c2)cc1OC
InChIInChI=1S/C25H33N3O3S.3C2H6/c1-16-12-18(28-23(29)17-8-9-19(30-5)20(13-17)31-6)14-21(32-7)22(16)24(2,3)10-11-25(4,27)15-26;3*1-2/h8-9,12-14H,10-11,27H2,1-7H3,(H,28,29);3*1-2H3
InChIKeyMDERBQRWWYOPHD-UHFFFAOYSA-N
MW545.83 g/mol
LogP8.36
Rot. Bonds9

About N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane

N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane (PubChem CID 145481717) has the molecular formula C31H51N3O3S and a molecular weight of 545.83 g/mol. Its IUPAC name is N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane.

Molecular Properties

Compound NameN-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane
PubChem CID145481717
Molecular FormulaC31H51N3O3S
Molecular Weight545.83 g/mol
Exact Mass545.37
IUPAC NameN-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane
SMILESCC.CC.CC.COc1ccc(C(=O)Nc2cc(C)c(C(C)(C)CCC(C)(N)C#N)c(SC)c2)cc1OC
InChIInChI=1S/C25H33N3O3S.3C2H6/c1-16-12-18(28-23(29)17-8-9-19(30-5)20(13-17)31-6)14-21(32-7)22(16)24(2,3)10-11-25(4,27)15-26;3*1-2/h8-9,12-14H,10-11,27H2,1-7H3,(H,28,29);3*1-2H3
InChIKeyMDERBQRWWYOPHD-UHFFFAOYSA-N
XLogP8.36
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.83
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxy-N-(4-methoxy-3-methylphenyl)benzamide
CID 110776412
3,4-dimethoxy-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]benzamide
CID 67546361
N-(3,5-difluorophenyl)-3,4-dimethoxybenzamide
CID 7336959
N-(3-cyanopentan-3-yl)-3,4-dimethoxybenzamide
CID 61119027
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
N-(3-amino-4-methylphenyl)-3,4-dimethoxybenzamide
CID 22732292
N-(3,4-dimethoxyphenyl)-4-fluoro-3-methylbenzamide
CID 63212434
N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,4-dimethoxybenzamide
CID 91680609
3,4-dimethoxy-N-[4-(prop-2-enylamino)phenyl]benzamide
CID 112980100
dimethyl 5-[(3,4-dimethoxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 1355426
[4-[(3,4-dimethylphenyl)carbamoyl]-2-methoxyphenyl] propanoate
CID 17360234
N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide
CID 69044116

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane?
The IUPAC name of N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane (CID 145481717) is N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane.
What is the SMILES notation for N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane?
The canonical SMILES for N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane is CC.CC.CC.COc1ccc(C(=O)Nc2cc(C)c(C(C)(C)CCC(C)(N)C#N)c(SC)c2)cc1OC.
What is the InChIKey of N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane?
The InChIKey is MDERBQRWWYOPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S.3C2H6/c1-16-12-18(28-23(29)17-8-9-19(30-5)20(13-17)31-6)14-21(32-7)22(16)24(2,3)10-11-25(4,27)15-26;3*1-2/h8-9,12-14H,10-11,27H2,1-7H3,(H,28,29);3*1-2H3.
What are the key properties of N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane?
N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane has a molecular weight of 545.83 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-amino-5-cyano-2-methylhexan-2-yl)-3-methyl-5-methylsulfanylphenyl]-3,4-dimethoxybenzamide;ethane is sourced from PubChem (CID 145481717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).