N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C19H22N4O2 — CID 167871747

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESC#CCCC1(CCNC(=O)c2ccc(CN3CCCC3=O)cc2)N=N1
InChIInChI=1S/C19H22N4O2/c1-2-3-10-19(21-22-19)11-12-20-18(25)16-8-6-15(7-9-16)14-23-13-4-5-17(23)24/h1,6-9H,3-5,10-14H2,(H,20,25)
InChIKeyXTBJDHJLWFQTJH-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.50
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 167871747) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID167871747
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESC#CCCC1(CCNC(=O)c2ccc(CN3CCCC3=O)cc2)N=N1
InChIInChI=1S/C19H22N4O2/c1-2-3-10-19(21-22-19)11-12-20-18(25)16-8-6-15(7-9-16)14-23-13-4-5-17(23)24/h1,6-9H,3-5,10-14H2,(H,20,25)
InChIKeyXTBJDHJLWFQTJH-UHFFFAOYSA-N
XLogP2.50
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-oxopyrrolidin-1-yl)methyl]-N-propylbenzamide
CID 32745199
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]acetic acid
CID 119137095
N-(3-methoxypropyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 32686719
4-[(2-oxopyrrolidin-1-yl)methyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 51195842
N-[3-(dimethylamino)propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 43910375
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 119526669
4-(aminomethyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119285773
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 86944964
4-[(2-oxopyrrolidin-1-yl)methyl]-N-(4-phenoxybutyl)benzamide
CID 47013997
4-[(2-oxopyrrolidin-1-yl)methyl]-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 56521457
N-methylsulfonyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 47232606

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 167871747) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is C#CCCC1(CCNC(=O)c2ccc(CN3CCCC3=O)cc2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is XTBJDHJLWFQTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-2-3-10-19(21-22-19)11-12-20-18(25)16-8-6-15(7-9-16)14-23-13-4-5-17(23)24/h1,6-9H,3-5,10-14H2,(H,20,25).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 338.41 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 167871747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).