3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide

C27H29N3O3 — CID 118411581

IUPAC3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide
SMILESCCC(NC(=O)c1cccc(Oc2cccc(C3CC3N)c2)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H29N3O3/c1-2-25(27(32)29-17-18-8-4-3-5-9-18)30-26(31)20-11-7-13-22(15-20)33-21-12-6-10-19(14-21)23-16-24(23)28/h3-15,23-25H,2,16-17,28H2,1H3,(H,29,32)(H,30,31)
InChIKeyFKNZXEYXOZKKBU-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.12
Rot. Bonds9

About 3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide

3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide (PubChem CID 118411581) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide
PubChem CID118411581
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide
SMILESCCC(NC(=O)c1cccc(Oc2cccc(C3CC3N)c2)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H29N3O3/c1-2-25(27(32)29-17-18-8-4-3-5-9-18)30-26(31)20-11-7-13-22(15-20)33-21-12-6-10-19(14-21)23-16-24(23)28/h3-15,23-25H,2,16-17,28H2,1H3,(H,29,32)(H,30,31)
InChIKeyFKNZXEYXOZKKBU-UHFFFAOYSA-N
XLogP4.12
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]oxybenzamide
CID 9253337
N-pentan-3-yl-3-phenoxybenzamide
CID 2442055
methyl (2S)-3-hydroxy-2-[(3-phenoxybenzoyl)amino]propanoate
CID 9277490
N-(1-amino-3-methyl-1-oxopentan-2-yl)-3-phenoxybenzamide
CID 78773277
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
1-N-(2-aminoethyl)-3-N-[(2S)-1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]benzene-1,3-dicarboxamide
CID 90195721
N-[1-(benzylamino)-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 60571476
3-[[(3-phenoxybenzoyl)amino]methyl]benzamide
CID 32636499
N-(benzylcarbamothioyl)-3-butan-2-yloxybenzamide
CID 17150022
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide
CID 71185964
N-benzyl-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]benzamide
CID 9253278
N-benzyl-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]benzamide
CID 9253281

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide (CID 118411581) is 3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide is CCC(NC(=O)c1cccc(Oc2cccc(C3CC3N)c2)c1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is FKNZXEYXOZKKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-2-25(27(32)29-17-18-8-4-3-5-9-18)30-26(31)20-11-7-13-22(15-20)33-21-12-6-10-19(14-21)23-16-24(23)28/h3-15,23-25H,2,16-17,28H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide?
3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminocyclopropyl)phenoxy]-N-[1-(benzylamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 118411581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).