N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide

C18H20F2N4O2 — CID 166416664

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide
SMILESC#CCCC1(CCNC(=O)c2cc(F)c(N3CCOCC3)c(F)c2)N=N1
InChIInChI=1S/C18H20F2N4O2/c1-2-3-4-18(22-23-18)5-6-21-17(25)13-11-14(19)16(15(20)12-13)24-7-9-26-10-8-24/h1,11-12H,3-10H2,(H,21,25)
InChIKeyKIMJVVPBNVWXHX-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.50
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide (PubChem CID 166416664) has the molecular formula C18H20F2N4O2 and a molecular weight of 362.38 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide
PubChem CID166416664
Molecular FormulaC18H20F2N4O2
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide
SMILESC#CCCC1(CCNC(=O)c2cc(F)c(N3CCOCC3)c(F)c2)N=N1
InChIInChI=1S/C18H20F2N4O2/c1-2-3-4-18(22-23-18)5-6-21-17(25)13-11-14(19)16(15(20)12-13)24-7-9-26-10-8-24/h1,11-12H,3-10H2,(H,21,25)
InChIKeyKIMJVVPBNVWXHX-UHFFFAOYSA-N
XLogP2.50
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide
CID 146149809
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide
CID 166416888
3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 167765934
N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 166416382
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 166416492
2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 166430099
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 166419184
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide
CID 166416567
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide
CID 166430030
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide
CID 166429683
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide
CID 167812615

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide (CID 166416664) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide is C#CCCC1(CCNC(=O)c2cc(F)c(N3CCOCC3)c(F)c2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide?
The InChIKey is KIMJVVPBNVWXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2/c1-2-3-4-18(22-23-18)5-6-21-17(25)13-11-14(19)16(15(20)12-13)24-7-9-26-10-8-24/h1,11-12H,3-10H2,(H,21,25).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide has a molecular weight of 362.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 166416664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).