4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide

C22H29N5O2 — CID 166417842

IUPAC4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(C(=O)N(C)C3CCCN(C)C3)cc2)N=N1
InChIInChI=1S/C22H29N5O2/c1-4-5-13-22(24-25-22)14-12-20(28)23-18-10-8-17(9-11-18)21(29)27(3)19-7-6-15-26(2)16-19/h1,8-11,19H,5-7,12-16H2,2-3H3,(H,23,28)
InChIKeySSGWPDVZQIUFQZ-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.15
Rot. Bonds8

About 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide

4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide (PubChem CID 166417842) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
PubChem CID166417842
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(C(=O)N(C)C3CCCN(C)C3)cc2)N=N1
InChIInChI=1S/C22H29N5O2/c1-4-5-13-22(24-25-22)14-12-20(28)23-18-10-8-17(9-11-18)21(29)27(3)19-7-6-15-26(2)16-19/h1,8-11,19H,5-7,12-16H2,2-3H3,(H,23,28)
InChIKeySSGWPDVZQIUFQZ-UHFFFAOYSA-N
XLogP3.15
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.15
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

4-(3-aminobutanoylamino)-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 119890933
4-(2-chloropropanoylamino)-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 146086120
4-[[(2R)-2-aminopropanoyl]amino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 119890915
4-[(1-aminocyclopropanecarbonyl)amino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 119890887
4-[(1-aminocyclopentanecarbonyl)amino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide;dihydrochloride
CID 119890910
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
CID 166423141
N-[4-[methyl-[(3S)-1-methylpiperidin-3-yl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide
CID 95776471
2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride
CID 119947295
N-methyl-N-(1-methylpiperidin-3-yl)-6-(propylamino)pyridine-3-carboxamide
CID 62540530
1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
CID 154772233
N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 166206428
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 154771793

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide?
The IUPAC name of 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide (CID 166417842) is 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide.
What is the SMILES notation for 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide?
The canonical SMILES for 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide is C#CCCC1(CCC(=O)Nc2ccc(C(=O)N(C)C3CCCN(C)C3)cc2)N=N1.
What is the InChIKey of 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide?
The InChIKey is SSGWPDVZQIUFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-4-5-13-22(24-25-22)14-12-20(28)23-18-10-8-17(9-11-18)21(29)27(3)19-7-6-15-26(2)16-19/h1,8-11,19H,5-7,12-16H2,2-3H3,(H,23,28).
What are the key properties of 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide?
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide has a molecular weight of 395.51 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide is sourced from PubChem (CID 166417842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).