N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide

C25H33N3O3 — CID 56523145

IUPACN-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCC(C)C(NC(=O)COc1ccccc1)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C25H33N3O3/c1-19(2)24(27-23(29)18-31-22-10-6-5-7-11-22)25(30)26-20-12-14-21(15-13-20)28-16-8-3-4-9-17-28/h5-7,10-15,19,24H,3-4,8-9,16-18H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyOCUFBUGBSRAFIG-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.23
Rot. Bonds8

About N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide

N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 56523145) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID56523145
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCC(C)C(NC(=O)COc1ccccc1)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C25H33N3O3/c1-19(2)24(27-23(29)18-31-22-10-6-5-7-11-22)25(30)26-20-12-14-21(15-13-20)28-16-8-3-4-9-17-28/h5-7,10-15,19,24H,3-4,8-9,16-18H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyOCUFBUGBSRAFIG-UHFFFAOYSA-N
XLogP4.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide
CID 167966694
3-methyl-2-[(2-phenoxyacetyl)amino]-N-pyridin-4-ylbutanamide
CID 51193908
ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650062
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide
CID 2415620
3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide
CID 134016392
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 9142893
2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 51157992
(2S)-N-(3-chlorophenyl)-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9042312
(2R)-2-phenoxy-N-(4-piperidin-1-ylphenyl)butanamide
CID 7409300
(2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 95287306
N-(4-morpholin-4-ylphenyl)-2-phenoxyacetamide
CID 675127
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-phenoxyacetamide
CID 17335308

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 56523145) is N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide is CC(C)C(NC(=O)COc1ccccc1)C(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is OCUFBUGBSRAFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-19(2)24(27-23(29)18-31-22-10-6-5-7-11-22)25(30)26-20-12-14-21(15-13-20)28-16-8-3-4-9-17-28/h5-7,10-15,19,24H,3-4,8-9,16-18H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide?
N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 423.56 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 56523145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).