ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide

C54H76N4O2 — CID 161374433

IUPACethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide
SMILESCC.CC.CC.CC.CC.CC.CN(C(=O)c1cccc(N(C)c2ccccc2)c1)c1ccccc1.CN(C(=O)c1ccccc1)c1cccc(N(C)c2ccccc2)c1
InChIInChI=1S/2C21H20N2O.6C2H6/c1-22(18-11-5-3-6-12-18)20-15-9-10-17(16-20)21(24)23(2)19-13-7-4-8-14-19;1-22(18-12-7-4-8-13-18)19-14-9-15-20(16-19)23(2)21(24)17-10-5-3-6-11-17;6*1-2/h2*3-16H,1-2H3;6*1-2H3
InChIKeyVQWSODQWCVNKRG-UHFFFAOYSA-N
MW813.23 g/mol
LogP15.62
Rot. Bonds8

About ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide

ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide (PubChem CID 161374433) has the molecular formula C54H76N4O2 and a molecular weight of 813.23 g/mol. Its IUPAC name is ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide.

Molecular Properties

Compound Nameethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide
PubChem CID161374433
Molecular FormulaC54H76N4O2
Molecular Weight813.23 g/mol
Exact Mass812.60
IUPAC Nameethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide
SMILESCC.CC.CC.CC.CC.CC.CN(C(=O)c1cccc(N(C)c2ccccc2)c1)c1ccccc1.CN(C(=O)c1ccccc1)c1cccc(N(C)c2ccccc2)c1
InChIInChI=1S/2C21H20N2O.6C2H6/c1-22(18-11-5-3-6-12-18)20-15-9-10-17(16-20)21(24)23(2)19-13-7-4-8-14-19;1-22(18-12-7-4-8-13-18)19-14-9-15-20(16-19)23(2)21(24)17-10-5-3-6-11-17;6*1-2/h2*3-16H,1-2H3;6*1-2H3
InChIKeyVQWSODQWCVNKRG-UHFFFAOYSA-N
XLogP15.62
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.23
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[3-(N-methylanilino)phenyl]benzamide
CID 129066255
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932856
N-(3-ethylphenyl)-N-methylbenzamide
CID 90124245
3-(N,4-dimethylanilino)benzoic acid
CID 102822798
3-(2-hydroxypropan-2-yl)-N-methyl-N-phenylbenzamide
CID 110486139
CID 173432275
CID 173432275
3-(4-chloro-N-methylanilino)benzoic acid
CID 117029301
4-(3-acetyl-N-methylanilino)benzoic acid
CID 117029329
3-N-methyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 109056757
3,4-dihydroxy-N-methyl-N-phenylbenzamide
CID 113199261

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide?
The IUPAC name of ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide (CID 161374433) is ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide.
What is the SMILES notation for ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide?
The canonical SMILES for ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide is CC.CC.CC.CC.CC.CC.CN(C(=O)c1cccc(N(C)c2ccccc2)c1)c1ccccc1.CN(C(=O)c1ccccc1)c1cccc(N(C)c2ccccc2)c1.
What is the InChIKey of ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide?
The InChIKey is VQWSODQWCVNKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20N2O.6C2H6/c1-22(18-11-5-3-6-12-18)20-15-9-10-17(16-20)21(24)23(2)19-13-7-4-8-14-19;1-22(18-12-7-4-8-13-18)19-14-9-15-20(16-19)23(2)21(24)17-10-5-3-6-11-17;6*1-2/h2*3-16H,1-2H3;6*1-2H3.
What are the key properties of ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide?
ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide has a molecular weight of 813.23 g/mol, XLogP of 15.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide is sourced from PubChem (CID 161374433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).