4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide

C19H22N2O — CID 54436062

IUPAC4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide
SMILESC[C@@H](CCc1ccc(C(N)=O)cc1)N1C[C@@H]1c1ccccc1
InChIInChI=1S/C19H22N2O/c1-14(21-13-18(21)16-5-3-2-4-6-16)7-8-15-9-11-17(12-10-15)19(20)22/h2-6,9-12,14,18H,7-8,13H2,1H3,(H2,20,22)/t14-,18+,21?/m0/s1
InChIKeyWKUCZAMEOKOYJI-DFZPUUJXSA-N
MW294.40 g/mol
LogP3.16
Rot. Bonds6

About 4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide

4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide (PubChem CID 54436062) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide
PubChem CID54436062
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide
SMILESC[C@@H](CCc1ccc(C(N)=O)cc1)N1C[C@@H]1c1ccccc1
InChIInChI=1S/C19H22N2O/c1-14(21-13-18(21)16-5-3-2-4-6-16)7-8-15-9-11-17(12-10-15)19(20)22/h2-6,9-12,14,18H,7-8,13H2,1H3,(H2,20,22)/t14-,18+,21?/m0/s1
InChIKeyWKUCZAMEOKOYJI-DFZPUUJXSA-N
XLogP3.16
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(3R)-3-[(2R)-2-[3-(trifluoromethyl)phenyl]aziridin-1-yl]butyl]phenyl]but-2-enoic acid
CID 88657950
4-(2-phenylethyl)benzamide
CID 23130460
4-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]benzamide
CID 51476383
methyl (2R)-3-[(2S)-4-[4-(dimethylcarbamoyl)phenyl]butan-2-yl]-5-phenyl-1,3-oxazolidine-2-carboxylate
CID 70392778
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172270
methyl 3-[3-(4-carbamoylphenyl)propyl]-5-phenyl-1,3-oxazolidine-2-carboxylate
CID 19847766
4-[[4-(4-hydroxyphenyl)butan-2-ylamino]methyl]benzamide
CID 119122196
4-[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl]oxybenzamide
CID 31017501
4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63012099
benzamide;2,3-dimethylbutane
CID 162214835
4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzamide
CID 34947002

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide?
The IUPAC name of 4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide (CID 54436062) is 4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide?
The canonical SMILES for 4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide is C[C@@H](CCc1ccc(C(N)=O)cc1)N1C[C@@H]1c1ccccc1.
What is the InChIKey of 4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide?
The InChIKey is WKUCZAMEOKOYJI-DFZPUUJXSA-N. The full InChI is InChI=1S/C19H22N2O/c1-14(21-13-18(21)16-5-3-2-4-6-16)7-8-15-9-11-17(12-10-15)19(20)22/h2-6,9-12,14,18H,7-8,13H2,1H3,(H2,20,22)/t14-,18+,21?/m0/s1.
What are the key properties of 4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide?
4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide has a molecular weight of 294.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(2S)-2-phenylaziridin-1-yl]butyl]benzamide is sourced from PubChem (CID 54436062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).