tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium

C20H27N2O2+ — CID 9089830

IUPACtert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium
SMILESCC(C)(C)[NH2+]CCCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H26N2O2/c1-20(2,3)22-15-7-14-21-19(23)16-10-12-18(13-11-16)24-17-8-5-4-6-9-17/h4-6,8-13,22H,7,14-15H2,1-3H3,(H,21,23)/p+1
InChIKeyCFHYQACARSYEKR-UHFFFAOYSA-O
MW327.45 g/mol
LogP2.96
Rot. Bonds7

About tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium

tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium (PubChem CID 9089830) has the molecular formula C20H27N2O2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium.

Molecular Properties

Compound Nametert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium
PubChem CID9089830
Molecular FormulaC20H27N2O2+
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC Nametert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium
SMILESCC(C)(C)[NH2+]CCCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H26N2O2/c1-20(2,3)22-15-7-14-21-19(23)16-10-12-18(13-11-16)24-17-8-5-4-6-9-17/h4-6,8-13,22H,7,14-15H2,1-3H3,(H,21,23)/p+1
InChIKeyCFHYQACARSYEKR-UHFFFAOYSA-O
XLogP2.96
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191
4-phenoxy-N-(3-propan-2-yloxypropyl)benzamide
CID 4825822
tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
CID 9089828
N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
CID 44665422
N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide
CID 126700378
4-tert-butyl-N'-(4-phenoxybenzoyl)benzohydrazide
CID 7980024
4-[4-[2-[4-(4-acetylphenoxy)phenyl]propan-2-yl]phenoxy]-N-[6-(methylamino)hexyl]benzamide
CID 59187912
N-[[1-(dimethylamino)cyclopropyl]methyl]-4-phenoxybenzamide
CID 167985383
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
N-(2-methoxy-2-phenylbutyl)-4-phenoxybenzamide
CID 90599562
N-(7,7-dimethyloctyl)-4-methoxybenzamide
CID 168820142
2-(4-methoxyphenoxy)ethyl 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833306

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium?
The IUPAC name of tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium (CID 9089830) is tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium.
What is the SMILES notation for tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium?
The canonical SMILES for tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium is CC(C)(C)[NH2+]CCCNC(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium?
The InChIKey is CFHYQACARSYEKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O2/c1-20(2,3)22-15-7-14-21-19(23)16-10-12-18(13-11-16)24-17-8-5-4-6-9-17/h4-6,8-13,22H,7,14-15H2,1-3H3,(H,21,23)/p+1.
What are the key properties of tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium?
tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium has a molecular weight of 327.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(4-phenoxybenzoyl)amino]propyl]azanium is sourced from PubChem (CID 9089830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).