N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide

C19H24N4O3 — CID 166284624

IUPACN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CN2CC(=O)N(C)[C@@H]3C[C@@H]32)cc1
InChIInChI=1S/C19H24N4O3/c1-3-26-15-7-5-14(6-8-15)23(10-4-9-20)19(25)13-22-12-18(24)21(2)16-11-17(16)22/h5-8,16-17H,3-4,10-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyOMMKAZMPPJLLKT-SJORKVTESA-N
MW356.43 g/mol
LogP1.25
Rot. Bonds7

About N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide (PubChem CID 166284624) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide
PubChem CID166284624
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CN2CC(=O)N(C)[C@@H]3C[C@@H]32)cc1
InChIInChI=1S/C19H24N4O3/c1-3-26-15-7-5-14(6-8-15)23(10-4-9-20)19(25)13-22-12-18(24)21(2)16-11-17(16)22/h5-8,16-17H,3-4,10-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyOMMKAZMPPJLLKT-SJORKVTESA-N
XLogP1.25
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 52621407
2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide
CID 55354921
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 24565043
N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 56534546
N-(2-cyanoethyl)-2-[cyclopentyl(propan-2-yl)amino]-N-(4-ethoxyphenyl)acetamide
CID 56569940
1-benzyl-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 56534094
4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 55488066
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-(N-ethyl-4-fluoroanilino)acetamide
CID 55446331
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(4-propan-2-ylphenoxy)propanamide
CID 56572588
N-(2-cyanoethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 78761794
N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide
CID 56534575
1-benzyl-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-oxopyridine-3-carboxamide
CID 56572502

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide (CID 166284624) is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide is CCOc1ccc(N(CCC#N)C(=O)CN2CC(=O)N(C)[C@@H]3C[C@@H]32)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide?
The InChIKey is OMMKAZMPPJLLKT-SJORKVTESA-N. The full InChI is InChI=1S/C19H24N4O3/c1-3-26-15-7-5-14(6-8-15)23(10-4-9-20)19(25)13-22-12-18(24)21(2)16-11-17(16)22/h5-8,16-17H,3-4,10-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide?
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide has a molecular weight of 356.43 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide is sourced from PubChem (CID 166284624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).