3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide

C33H32N4O4 — CID 176788614

IUPAC3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
SMILESCCNC(=O)c1cccc(C(=O)NCc2ccc(CNC(=O)c3cccc(C(=O)NCc4ccccc4)c3)cc2)c1
InChIInChI=1S/C33H32N4O4/c1-2-34-30(38)26-10-6-11-27(18-26)32(40)36-21-24-14-16-25(17-15-24)22-37-33(41)29-13-7-12-28(19-29)31(39)35-20-23-8-4-3-5-9-23/h3-19H,2,20-22H2,1H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)
InChIKeyMFKGICYLJQIOKL-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.23
Rot. Bonds11

About 3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide

3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide (PubChem CID 176788614) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
PubChem CID176788614
Molecular FormulaC33H32N4O4
Molecular Weight548.64 g/mol
Exact Mass548.24
IUPAC Name3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
SMILESCCNC(=O)c1cccc(C(=O)NCc2ccc(CNC(=O)c3cccc(C(=O)NCc4ccccc4)c3)cc2)c1
InChIInChI=1S/C33H32N4O4/c1-2-34-30(38)26-10-6-11-27(18-26)32(40)36-21-24-14-16-25(17-15-24)22-37-33(41)29-13-7-12-28(19-29)31(39)35-20-23-8-4-3-5-9-23/h3-19H,2,20-22H2,1H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)
InChIKeyMFKGICYLJQIOKL-UHFFFAOYSA-N
XLogP4.23
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
3-N-benzyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109054092
N-ethylbenzamide
CID 160772566
1-N-benzyl-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050687
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
3-[[(1-aminocyclopropanecarbonyl)amino]methyl]-N-ethylbenzamide
CID 119734803
N-ethylbenzamide;hydrochloride
CID 57444995
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071197
3-(2-aminoethyl)-N-benzylbenzamide
CID 62591363
4-benzyl-N-ethylbenzamide
CID 134120069
3-N-ethyl-1-N-[(4-methylphenyl)methyl]-3-N-phenylbenzene-1,3-dicarboxamide
CID 109054394

Frequently Asked Questions

What is the IUPAC name of 3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide (CID 176788614) is 3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide is CCNC(=O)c1cccc(C(=O)NCc2ccc(CNC(=O)c3cccc(C(=O)NCc4ccccc4)c3)cc2)c1.
What is the InChIKey of 3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide?
The InChIKey is MFKGICYLJQIOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-2-34-30(38)26-10-6-11-27(18-26)32(40)36-21-24-14-16-25(17-15-24)22-37-33(41)29-13-7-12-28(19-29)31(39)35-20-23-8-4-3-5-9-23/h3-19H,2,20-22H2,1H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41).
What are the key properties of 3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide?
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide has a molecular weight of 548.64 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 176788614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).