N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide

C28H31N3O5 — CID 54836568

IUPACN-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
SMILESO=C(CNc1ccc(C(=O)NCC2CCCO2)cc1)Nc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C28H31N3O5/c32-27(20-29-22-10-8-21(9-11-22)28(33)30-19-26-7-4-16-34-26)31-23-12-14-25(15-13-23)36-18-17-35-24-5-2-1-3-6-24/h1-3,5-6,8-15,26,29H,4,7,16-20H2,(H,30,33)(H,31,32)
InChIKeyHVUZQEGPRCSZOO-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.10
Rot. Bonds12

About N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide

N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide (PubChem CID 54836568) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
PubChem CID54836568
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC NameN-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
SMILESO=C(CNc1ccc(C(=O)NCC2CCCO2)cc1)Nc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C28H31N3O5/c32-27(20-29-22-10-8-21(9-11-22)28(33)30-19-26-7-4-16-34-26)31-23-12-14-25(15-13-23)36-18-17-35-24-5-2-1-3-6-24/h1-3,5-6,8-15,26,29H,4,7,16-20H2,(H,30,33)(H,31,32)
InChIKeyHVUZQEGPRCSZOO-UHFFFAOYSA-N
XLogP4.10
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836443
N-(oxolan-2-ylmethyl)-4-[[2-(4-propoxyanilino)acetyl]amino]benzamide
CID 54822674
4-[[2-(4-ethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54811294
4-[[2-[3-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836569
4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836756
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]benzamide
CID 54836976
N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide
CID 54821908
4-[[2-(4-butan-2-yloxyanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836696
4-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54830059
4-[[2-[2-(oxolan-2-ylmethoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54829444
N-[4-(oxolan-2-ylmethylamino)phenyl]-3-phenoxypropanamide
CID 112981200
N-ethyl-4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]benzamide
CID 54821366

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide (CID 54836568) is N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide is O=C(CNc1ccc(C(=O)NCC2CCCO2)cc1)Nc1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide?
The InChIKey is HVUZQEGPRCSZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c32-27(20-29-22-10-8-21(9-11-22)28(33)30-19-26-7-4-16-34-26)31-23-12-14-25(15-13-23)36-18-17-35-24-5-2-1-3-6-24/h1-3,5-6,8-15,26,29H,4,7,16-20H2,(H,30,33)(H,31,32).
What are the key properties of N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide?
N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide has a molecular weight of 489.57 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide is sourced from PubChem (CID 54836568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).