N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide

C27H29N3O4 — CID 54821908

IUPACN-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide
SMILESO=C(CNc1ccc(OCc2ccccc2)cc1)Nc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C27H29N3O4/c31-26(18-28-22-11-13-24(14-12-22)34-19-20-6-2-1-3-7-20)30-23-9-4-8-21(16-23)27(32)29-17-25-10-5-15-33-25/h1-4,6-9,11-14,16,25,28H,5,10,15,17-19H2,(H,29,32)(H,30,31)
InChIKeyPKKZJWBQUXQDFQ-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.22
Rot. Bonds10

About N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide

N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide (PubChem CID 54821908) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide
PubChem CID54821908
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide
SMILESO=C(CNc1ccc(OCc2ccccc2)cc1)Nc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C27H29N3O4/c31-26(18-28-22-11-13-24(14-12-22)34-19-20-6-2-1-3-7-20)30-23-9-4-8-21(16-23)27(32)29-17-25-10-5-15-33-25/h1-4,6-9,11-14,16,25,28H,5,10,15,17-19H2,(H,29,32)(H,30,31)
InChIKeyPKKZJWBQUXQDFQ-UHFFFAOYSA-N
XLogP4.22
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]benzamide
CID 54836976
3-[[2-(4-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54812361
3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54824689
3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54829955
N-cyclohexyl-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide
CID 54822029
N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
CID 54836568
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842684
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]-N-(1-phenylethyl)benzamide
CID 54842128
N-(oxolan-2-ylmethyl)-3-[[2-[4-(piperidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54841657
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-[4-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54837074
3-[[2-(2-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54817562
3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836834

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide (CID 54821908) is N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide is O=C(CNc1ccc(OCc2ccccc2)cc1)Nc1cccc(C(=O)NCC2CCCO2)c1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide?
The InChIKey is PKKZJWBQUXQDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-26(18-28-22-11-13-24(14-12-22)34-19-20-6-2-1-3-7-20)30-23-9-4-8-21(16-23)27(32)29-17-25-10-5-15-33-25/h1-4,6-9,11-14,16,25,28H,5,10,15,17-19H2,(H,29,32)(H,30,31).
What are the key properties of N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide?
N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide has a molecular weight of 459.55 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-3-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide is sourced from PubChem (CID 54821908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).