N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide

C33H29N3O4 — CID 67009292

IUPACN-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide
SMILESO=C(NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1-n1cccc1
InChIInChI=1S/C33H29N3O4/c37-32(29-15-7-8-16-31(29)36-21-9-10-22-36)35-30(24-39-23-25-11-3-1-4-12-25)33(38)34-26-17-19-28(20-18-26)40-27-13-5-2-6-14-27/h1-22,30H,23-24H2,(H,34,38)(H,35,37)
InChIKeyJKDXZZGWMIEASV-UHFFFAOYSA-N
MW531.61 g/mol
LogP6.22
Rot. Bonds11

About N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide

N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide (PubChem CID 67009292) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide
PubChem CID67009292
Molecular FormulaC33H29N3O4
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC NameN-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide
SMILESO=C(NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1-n1cccc1
InChIInChI=1S/C33H29N3O4/c37-32(29-15-7-8-16-31(29)36-21-9-10-22-36)35-30(24-39-23-25-11-3-1-4-12-25)33(38)34-26-17-19-28(20-18-26)40-27-13-5-2-6-14-27/h1-22,30H,23-24H2,(H,34,38)(H,35,37)
InChIKeyJKDXZZGWMIEASV-UHFFFAOYSA-N
XLogP6.22
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]benzamide
CID 67010505
N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-1H-indene-4-carboxamide
CID 91426389
N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]cyclopropanecarboxamide
CID 67009931
5-nitro-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]furan-2-carboxamide
CID 89078446
[2-oxo-2-[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl] acetate
CID 70641269
2-[[2-(3-chlorophenyl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009628
(3S)-3-hydroxy-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-3-phenylpropanamide
CID 90323705
3-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pentanamide
CID 70641288
[(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide
CID 143978875
2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 70641256
2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
N-methyl-N-[2-oxo-2-[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]benzamide
CID 45377161

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide (CID 67009292) is N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide is O=C(NC(COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1-n1cccc1.
What is the InChIKey of N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide?
The InChIKey is JKDXZZGWMIEASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4/c37-32(29-15-7-8-16-31(29)36-21-9-10-22-36)35-30(24-39-23-25-11-3-1-4-12-25)33(38)34-26-17-19-28(20-18-26)40-27-13-5-2-6-14-27/h1-22,30H,23-24H2,(H,34,38)(H,35,37).
What are the key properties of N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide?
N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide has a molecular weight of 531.61 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 67009292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).