(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide

C18H24N4O2 — CID 166430328

IUPAC(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
SMILESC#CCCC1(CCNC(=O)C[C@@H](N)c2ccccc2OCC)N=N1
InChIInChI=1S/C18H24N4O2/c1-3-5-10-18(21-22-18)11-12-20-17(23)13-15(19)14-8-6-7-9-16(14)24-4-2/h1,6-9,15H,4-5,10-13,19H2,2H3,(H,20,23)/t15-/m1/s1
InChIKeyDSXBDPVEHIVOQZ-OAHLLOKOSA-N
MW328.42 g/mol
LogP2.56
Rot. Bonds10

About (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide

(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide (PubChem CID 166430328) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
PubChem CID166430328
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
SMILESC#CCCC1(CCNC(=O)C[C@@H](N)c2ccccc2OCC)N=N1
InChIInChI=1S/C18H24N4O2/c1-3-5-10-18(21-22-18)11-12-20-17(23)13-15(19)14-8-6-7-9-16(14)24-4-2/h1,6-9,15H,4-5,10-13,19H2,2H3,(H,20,23)/t15-/m1/s1
InChIKeyDSXBDPVEHIVOQZ-OAHLLOKOSA-N
XLogP2.56
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-diphenylpropanamide
CID 170459500
(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide
CID 166430355
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
CID 166416650
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide
CID 167921988
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-pyridin-2-yloxyphenoxy)acetamide
CID 166416421
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119948782
ethyl 2-[2-(1-aminopropyl)phenoxy]acetate
CID 60877898
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide
CID 166416909
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-fluoro-2-pyridinyl)propanamide
CID 167941512
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide?
The IUPAC name of (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide (CID 166430328) is (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide?
The canonical SMILES for (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide is C#CCCC1(CCNC(=O)C[C@@H](N)c2ccccc2OCC)N=N1.
What is the InChIKey of (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide?
The InChIKey is DSXBDPVEHIVOQZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-3-5-10-18(21-22-18)11-12-20-17(23)13-15(19)14-8-6-7-9-16(14)24-4-2/h1,6-9,15H,4-5,10-13,19H2,2H3,(H,20,23)/t15-/m1/s1.
What are the key properties of (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide?
(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide has a molecular weight of 328.42 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 166430328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).