N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide

C27H31N3O4 — CID 54834119

IUPACN-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NCC(=O)Nc2cccc(OCCOc3ccccc3)c2)c1
InChIInChI=1S/C27H31N3O4/c1-2-3-15-28-27(32)21-9-7-10-22(18-21)29-20-26(31)30-23-11-8-14-25(19-23)34-17-16-33-24-12-5-4-6-13-24/h4-14,18-19,29H,2-3,15-17,20H2,1H3,(H,28,32)(H,30,31)
InChIKeyKVWGFGGIFRREPW-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.72
Rot. Bonds13

About N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide

N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide (PubChem CID 54834119) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
PubChem CID54834119
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NCC(=O)Nc2cccc(OCCOc3ccccc3)c2)c1
InChIInChI=1S/C27H31N3O4/c1-2-3-15-28-27(32)21-9-7-10-22(18-21)29-20-26(31)30-23-11-8-14-25(19-23)34-17-16-33-24-12-5-4-6-13-24/h4-14,18-19,29H,2-3,15-17,20H2,1H3,(H,28,32)(H,30,31)
InChIKeyKVWGFGGIFRREPW-UHFFFAOYSA-N
XLogP4.72
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.72
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

N-butyl-3-[[2-[3-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54834312
3-[[2-(3-butoxyanilino)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 54825060
3-[[2-oxo-2-(3-propoxyanilino)ethyl]amino]-N-propylbenzamide
CID 54838865
4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-butylbenzamide
CID 54832168
N-butyl-3-[[2-(3-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54830283
N-butyl-3-[[2-(4-phenoxyanilino)acetyl]amino]benzamide
CID 54812285
N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54842997
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
N-ethyl-3-[[2-(3-propoxyanilino)acetyl]amino]benzamide
CID 36861007
N-(2-methoxyethyl)-3-[[2-oxo-2-[3-(3-phenylpropoxy)anilino]ethyl]amino]benzamide
CID 54836169
N-benzyl-3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844588
3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-propylbenzamide
CID 54838866

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide?
The IUPAC name of N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide (CID 54834119) is N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide.
What is the SMILES notation for N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide?
The canonical SMILES for N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide is CCCCNC(=O)c1cccc(NCC(=O)Nc2cccc(OCCOc3ccccc3)c2)c1.
What is the InChIKey of N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide?
The InChIKey is KVWGFGGIFRREPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-2-3-15-28-27(32)21-9-7-10-22(18-21)29-20-26(31)30-23-11-8-14-25(19-23)34-17-16-33-24-12-5-4-6-13-24/h4-14,18-19,29H,2-3,15-17,20H2,1H3,(H,28,32)(H,30,31).
What are the key properties of N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide?
N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide has a molecular weight of 461.56 g/mol, XLogP of 4.72, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide is sourced from PubChem (CID 54834119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).