3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide

C29H32N4O3 — CID 23647285

IUPAC3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(-c2ccccc2C#N)c1)c1ccccc1
InChIInChI=1S/C29H32N4O3/c1-21(22-10-4-2-5-11-22)33-29(35)25-16-24(27-13-7-6-12-23(27)19-31)17-26(18-25)36-20-28(34)32-15-9-3-8-14-30/h2,4-7,10-13,16-18,21H,3,8-9,14-15,20,30H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
InChIKeyYUEZQFWNMDKTLS-OAQYLSRUSA-N
MW484.60 g/mol
LogP4.34
Rot. Bonds12

About 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide

3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 23647285) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide
PubChem CID23647285
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(-c2ccccc2C#N)c1)c1ccccc1
InChIInChI=1S/C29H32N4O3/c1-21(22-10-4-2-5-11-22)33-29(35)25-16-24(27-13-7-6-12-23(27)19-31)17-26(18-25)36-20-28(34)32-15-9-3-8-14-30/h2,4-7,10-13,16-18,21H,3,8-9,14-15,20,30H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
InChIKeyYUEZQFWNMDKTLS-OAQYLSRUSA-N
XLogP4.34
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 59297720
3-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 141117062
2-(4-cyanophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 2711808
methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate
CID 59004835
3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59361274
N-(6-bromohexyl)-2-phenoxyacetamide
CID 114008509
N-(2-aminoethyl)-2-(2-cyanophenoxy)acetamide
CID 12841749
3-[(2-phenoxyacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877736
3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide
CID 42632721
5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 143299889
N-(1-phenylethyl)-4-[[2-(4-phenylphenoxy)acetyl]amino]benzamide
CID 43887555
2-(3,5-dichlorophenoxy)-N-(1-phenylethyl)acetamide
CID 18165800

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide (CID 23647285) is 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide is C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(-c2ccccc2C#N)c1)c1ccccc1.
What is the InChIKey of 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is YUEZQFWNMDKTLS-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-21(22-10-4-2-5-11-22)33-29(35)25-16-24(27-13-7-6-12-23(27)19-31)17-26(18-25)36-20-28(34)32-15-9-3-8-14-30/h2,4-7,10-13,16-18,21H,3,8-9,14-15,20,30H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1.
What are the key properties of 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide?
3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 484.60 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-(2-cyanophenyl)-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 23647285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).