N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide

C23H31N3O3 — CID 54845454

IUPACN-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CNCc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C23H31N3O3/c1-4-5-13-25-23(28)19-7-6-8-20(14-19)26-22(27)16-24-15-18-9-11-21(12-10-18)29-17(2)3/h6-12,14,17,24H,4-5,13,15-16H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyROXGCRDWGZKFNO-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.73
Rot. Bonds11

About N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide

N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide (PubChem CID 54845454) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide
PubChem CID54845454
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CNCc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C23H31N3O3/c1-4-5-13-25-23(28)19-7-6-8-20(14-19)26-22(27)16-24-15-18-9-11-21(12-10-18)29-17(2)3/h6-12,14,17,24H,4-5,13,15-16H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyROXGCRDWGZKFNO-UHFFFAOYSA-N
XLogP3.73
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-[[2-(3-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54830283
3-[[2-(4-butan-2-yloxyanilino)acetyl]amino]-N-butylbenzamide
CID 54830364
3-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 54837826
N-cyclohexyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide
CID 54845258
N-butyl-3-[[2-(ethylamino)acetyl]amino]benzamide
CID 54820705
N-(3-methoxypropyl)-4-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide
CID 54845211
N-benzyl-3-[[2-(4-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54822226
N-butyl-3-[[2-(heptylamino)acetyl]amino]benzamide
CID 54814616
2-[(4-methoxyphenyl)methylamino]-N-(3-propan-2-yloxyphenyl)acetamide
CID 54837882
N-butyl-3-[[2-oxo-2-[3-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833779
N-(3-methoxypropyl)-3-[[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]amino]benzamide
CID 54842246
N-butyl-3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]benzamide
CID 54832394

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide?
The IUPAC name of N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide (CID 54845454) is N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide.
What is the SMILES notation for N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide?
The canonical SMILES for N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide is CCCCNC(=O)c1cccc(NC(=O)CNCc2ccc(OC(C)C)cc2)c1.
What is the InChIKey of N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide?
The InChIKey is ROXGCRDWGZKFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-4-5-13-25-23(28)19-7-6-8-20(14-19)26-22(27)16-24-15-18-9-11-21(12-10-18)29-17(2)3/h6-12,14,17,24H,4-5,13,15-16H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide?
N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide has a molecular weight of 397.52 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[2-[(4-propan-2-yloxyphenyl)methylamino]acetyl]amino]benzamide is sourced from PubChem (CID 54845454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).