3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide

C20H25N3O2 — CID 166417931

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide
SMILESC#CCCC1(CCC(=O)NC2(CCOCc3ccccc3)CC2)N=N1
InChIInChI=1S/C20H25N3O2/c1-2-3-10-20(22-23-20)11-9-18(24)21-19(12-13-19)14-15-25-16-17-7-5-4-6-8-17/h1,4-8H,3,9-16H2,(H,21,24)
InChIKeyIQRFMNRIZGLHBZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.60
Rot. Bonds11

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide (PubChem CID 166417931) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide
PubChem CID166417931
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide
SMILESC#CCCC1(CCC(=O)NC2(CCOCc3ccccc3)CC2)N=N1
InChIInChI=1S/C20H25N3O2/c1-2-3-10-20(22-23-20)11-9-18(24)21-19(12-13-19)14-15-25-16-17-7-5-4-6-8-17/h1,4-8H,3,9-16H2,(H,21,24)
InChIKeyIQRFMNRIZGLHBZ-UHFFFAOYSA-N
XLogP3.60
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 167807779
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide
CID 166416568
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166417884
but-3-ynoxymethylbenzene
CID 11008213
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide
CID 167985492
1-ethyl-5-methyl-N-[1-(2-phenylmethoxyethyl)cyclopropyl]triazole-4-carboxamide
CID 166277791
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
1-[5-(difluoromethyl)-2-fluorophenyl]-3-[1-(2-phenylmethoxyethyl)cyclopropyl]urea
CID 166240430
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
CID 154772238
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 154773438

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide (CID 166417931) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide is C#CCCC1(CCC(=O)NC2(CCOCc3ccccc3)CC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide?
The InChIKey is IQRFMNRIZGLHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-3-10-20(22-23-20)11-9-18(24)21-19(12-13-19)14-15-25-16-17-7-5-4-6-8-17/h1,4-8H,3,9-16H2,(H,21,24).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide has a molecular weight of 339.44 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide is sourced from PubChem (CID 166417931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).