N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide

C19H22N4O2 — CID 166409963

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccccc2C(=O)N2CCCC2)N=N1
InChIInChI=1S/C19H22N4O2/c1-2-3-10-19(21-22-19)11-12-20-17(24)15-8-4-5-9-16(15)18(25)23-13-6-7-14-23/h1,4-5,8-9H,3,6-7,10-14H2,(H,20,24)
InChIKeyKRPDBNCOTYHARB-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.62
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 166409963) 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]-2-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
PubChem CID166409963
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccccc2C(=O)N2CCCC2)N=N1
InChIInChI=1S/C19H22N4O2/c1-2-3-10-19(21-22-19)11-12-20-17(24)15-8-4-5-9-16(15)18(25)23-13-6-7-14-23/h1,4-5,8-9H,3,6-7,10-14H2,(H,20,24)
InChIKeyKRPDBNCOTYHARB-UHFFFAOYSA-N
XLogP2.62
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 167847486
1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
CID 167828326
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
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-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 166416532
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]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 167871747
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 166429619
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide
CID 167842755
2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 146153070
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide
CID 166416888
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 166416658

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide (CID 166409963) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide is C#CCCC1(CCNC(=O)c2ccccc2C(=O)N2CCCC2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide?
The InChIKey is KRPDBNCOTYHARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-2-3-10-19(21-22-19)11-12-20-17(24)15-8-4-5-9-16(15)18(25)23-13-6-7-14-23/h1,4-5,8-9H,3,6-7,10-14H2,(H,20,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 338.41 g/mol, XLogP of 2.62, 7 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]-2-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 166409963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).