3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide

C20H23N5O2 — CID 166417619

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NC(c2ccccc2OC)c2nccn2C)N=N1
InChIInChI=1S/C20H23N5O2/c1-4-5-11-20(23-24-20)12-10-17(26)22-18(19-21-13-14-25(19)2)15-8-6-7-9-16(15)27-3/h1,6-9,13-14,18H,5,10-12H2,2-3H3,(H,22,26)
InChIKeyKBKJMUMYYHPJOW-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.99
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide (PubChem CID 166417619) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
PubChem CID166417619
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NC(c2ccccc2OC)c2nccn2C)N=N1
InChIInChI=1S/C20H23N5O2/c1-4-5-11-20(23-24-20)12-10-17(26)22-18(19-21-13-14-25(19)2)15-8-6-7-9-16(15)27-3/h1,6-9,13-14,18H,5,10-12H2,2-3H3,(H,22,26)
InChIKeyKBKJMUMYYHPJOW-UHFFFAOYSA-N
XLogP2.99
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenoxy)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 51269439
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(phenylcarbamoylamino)propanamide
CID 24660525
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 51269428
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(2-phenylethoxy)butanamide
CID 55824006
2-cyclopentyl-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 47014735
2-(4-fluorophenoxy)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 51269495
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25388797
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 51269487
2-(3-hydroxyphenyl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 86865733
1,1-diethyl-3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 110219057
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 55453203
N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 94092667

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide (CID 166417619) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide is C#CCCC1(CCC(=O)NC(c2ccccc2OC)c2nccn2C)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The InChIKey is KBKJMUMYYHPJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-4-5-11-20(23-24-20)12-10-17(26)22-18(19-21-13-14-25(19)2)15-8-6-7-9-16(15)27-3/h1,6-9,13-14,18H,5,10-12H2,2-3H3,(H,22,26).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide has a molecular weight of 365.44 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 166417619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).