methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate

C26H34N4O3 — CID 142270453

IUPACmethyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate
SMILESCCN(CC)CCCN(Cc1ccc(C#N)cc1)C(C)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C26H34N4O3/c1-5-29(6-2)15-8-16-30(19-22-13-11-21(18-27)12-14-22)20(3)25(31)28-24-10-7-9-23(17-24)26(32)33-4/h7,9-14,17,20H,5-6,8,15-16,19H2,1-4H3,(H,28,31)
InChIKeyFPLCZGVWSNJGSC-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.91
Rot. Bonds12

About methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate

methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate (PubChem CID 142270453) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate
PubChem CID142270453
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Namemethyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate
SMILESCCN(CC)CCCN(Cc1ccc(C#N)cc1)C(C)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C26H34N4O3/c1-5-29(6-2)15-8-16-30(19-22-13-11-21(18-27)12-14-22)20(3)25(31)28-24-10-7-9-23(17-24)26(32)33-4/h7,9-14,17,20H,5-6,8,15-16,19H2,1-4H3,(H,28,31)
InChIKeyFPLCZGVWSNJGSC-UHFFFAOYSA-N
XLogP3.91
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate with MolForge

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Related Compounds

N-(3-cyanophenyl)-2-(diethylamino)propanamide
CID 43176773
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
methyl 3-[3-[benzyl(ethyl)amino]propanoylamino]benzoate
CID 109023114
(2S)-N-(3-cyanophenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8008538
methyl 3-[[2-[benzyl(propan-2-yl)amino]acetyl]amino]benzoate
CID 33097599
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
methyl 3-(2-methylhexanoylamino)benzoate
CID 114246785
2-[butyl(methyl)amino]-N-(3-cyanophenyl)propanamide
CID 42911942
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
N-(3-cyanophenyl)-2-[methyl(propyl)amino]propanamide
CID 43271245
3-[(3-bromobenzoyl)amino]-N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)benzamide
CID 112832674
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate?
The IUPAC name of methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate (CID 142270453) is methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate?
The canonical SMILES for methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate is CCN(CC)CCCN(Cc1ccc(C#N)cc1)C(C)C(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate?
The InChIKey is FPLCZGVWSNJGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-5-29(6-2)15-8-16-30(19-22-13-11-21(18-27)12-14-22)20(3)25(31)28-24-10-7-9-23(17-24)26(32)33-4/h7,9-14,17,20H,5-6,8,15-16,19H2,1-4H3,(H,28,31).
What are the key properties of methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate?
methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate has a molecular weight of 450.58 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-cyanophenyl)methyl-[3-(diethylamino)propyl]amino]propanoylamino]benzoate is sourced from PubChem (CID 142270453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).