N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide

C19H24N4O2 — CID 166416704

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CCN2Cc2ccc(OC)cc2)N=N1
InChIInChI=1S/C19H24N4O2/c1-3-4-10-19(21-22-19)11-12-20-18(24)17-9-13-23(17)14-15-5-7-16(25-2)8-6-15/h1,5-8,17H,4,9-14H2,2H3,(H,20,24)
InChIKeyUDYFGXVNBLYLEJ-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.35
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide (PubChem CID 166416704) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide
PubChem CID166416704
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide
SMILESC#CCCC1(CCNC(=O)C2CCN2Cc2ccc(OC)cc2)N=N1
InChIInChI=1S/C19H24N4O2/c1-3-4-10-19(21-22-19)11-12-20-18(24)17-9-13-23(17)14-15-5-7-16(25-2)8-6-15/h1,5-8,17H,4,9-14H2,2H3,(H,20,24)
InChIKeyUDYFGXVNBLYLEJ-UHFFFAOYSA-N
XLogP2.35
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.35
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

1-[(4-methoxyphenyl)methyl]-N-pyridin-4-ylazetidine-2-carboxamide
CID 139020635
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide
CID 167875358
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 167858423
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propan-2-amine
CID 167858424
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 166416454
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
CID 167923212
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 167871747
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 154783215
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]propanamide
CID 166417864
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
CID 166430433

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide (CID 166416704) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide is C#CCCC1(CCNC(=O)C2CCN2Cc2ccc(OC)cc2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide?
The InChIKey is UDYFGXVNBLYLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-3-4-10-19(21-22-19)11-12-20-18(24)17-9-13-23(17)14-15-5-7-16(25-2)8-6-15/h1,5-8,17H,4,9-14H2,2H3,(H,20,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 2.35, 9 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]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide is sourced from PubChem (CID 166416704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).