N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide

C40H48N4O6 — CID 69044116

IUPACN-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide
SMILESCCc1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1C(C)(C)C#N.COc1ccc(C(=O)Nc2ccc(C(C)(C)CN)cc2)cc1OC
InChIInChI=1S/C21H24N2O3.C19H24N2O3/c1-6-14-11-16(8-9-17(14)21(2,3)13-22)23-20(24)15-7-10-18(25-4)19(12-15)26-5;1-19(2,12-20)14-6-8-15(9-7-14)21-18(22)13-5-10-16(23-3)17(11-13)24-4/h7-12H,6H2,1-5H3,(H,23,24);5-11H,12,20H2,1-4H3,(H,21,22)
InChIKeyHXIHFKMHIQBTAH-UHFFFAOYSA-N
MW680.85 g/mol
LogP7.51
Rot. Bonds12

About N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide

N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide (PubChem CID 69044116) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide
PubChem CID69044116
Molecular FormulaC40H48N4O6
Molecular Weight680.85 g/mol
Exact Mass680.36
IUPAC NameN-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide
SMILESCCc1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1C(C)(C)C#N.COc1ccc(C(=O)Nc2ccc(C(C)(C)CN)cc2)cc1OC
InChIInChI=1S/C21H24N2O3.C19H24N2O3/c1-6-14-11-16(8-9-17(14)21(2,3)13-22)23-20(24)15-7-10-18(25-4)19(12-15)26-5;1-19(2,12-20)14-6-8-15(9-7-14)21-18(22)13-5-10-16(23-3)17(11-13)24-4/h7-12H,6H2,1-5H3,(H,23,24);5-11H,12,20H2,1-4H3,(H,21,22)
InChIKeyHXIHFKMHIQBTAH-UHFFFAOYSA-N
XLogP7.51
TPSA144.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;thiophene-3-carboxylic acid
CID 69047947
N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride
CID 158174287
3,4-dimethoxy-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]benzamide
CID 67546361
N-[4-(2-cyanopropan-2-yl)-3-pyridin-4-ylphenyl]-3,4-dimethoxybenzamide
CID 67546787
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-4-methoxybenzamide
CID 14698593
N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 69089958
[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]-2-methylpropyl] pyrimidine-2-carboxylate
CID 175265795
N-[4-(aminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 16793219
N-(3,4-dimethoxyphenyl)-3-(ethoxymethyl)-4-methoxybenzamide
CID 34855718
N-[4-[1-(2-hydroxy-N-propanoylanilino)-2-methylpropan-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 90743630
3,4-dimethoxy-N-[4-(prop-2-enylamino)phenyl]benzamide
CID 112980100

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of 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) is N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide is CCc1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1C(C)(C)C#N.COc1ccc(C(=O)Nc2ccc(C(C)(C)CN)cc2)cc1OC.
What is the InChIKey of N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is HXIHFKMHIQBTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.C19H24N2O3/c1-6-14-11-16(8-9-17(14)21(2,3)13-22)23-20(24)15-7-10-18(25-4)19(12-15)26-5;1-19(2,12-20)14-6-8-15(9-7-14)21-18(22)13-5-10-16(23-3)17(11-13)24-4/h7-12H,6H2,1-5H3,(H,23,24);5-11H,12,20H2,1-4H3,(H,21,22).
What are the key properties of N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide?
N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 680.85 g/mol, XLogP of 7.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 69044116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).