N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C18H17N5O3 — CID 47090731

IUPACN-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESN#CCCN(Cc1ccco1)C(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H17N5O3/c19-9-4-10-22(13-14-5-3-12-26-14)17(24)8-11-23-18(25)15-6-1-2-7-16(15)20-21-23/h1-3,5-7,12H,4,8,10-11,13H2
InChIKeyCJPIJWJYVJYXJX-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.72
Rot. Bonds7

About N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 47090731) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID47090731
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESN#CCCN(Cc1ccco1)C(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H17N5O3/c19-9-4-10-22(13-14-5-3-12-26-14)17(24)8-11-23-18(25)15-6-1-2-7-16(15)20-21-23/h1-3,5-7,12H,4,8,10-11,13H2
InChIKeyCJPIJWJYVJYXJX-UHFFFAOYSA-N
XLogP1.72
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanoethyl)-N-(furan-2-ylmethyl)butanamide
CID 60520035
N-(2-cyanoethyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-phenylacetamide
CID 38934561
2-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 63679913
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 38934639
4-amino-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)butanamide
CID 54874085
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 24522034
N-(furan-2-ylmethyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 5045478
N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55769809
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 16571741
N-(2-aminoethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylethyl)propanamide
CID 120885294
N-(cyclopropylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpropanamide
CID 134061886
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 46645760

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 47090731) is N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is N#CCCN(Cc1ccco1)C(=O)CCn1nnc2ccccc2c1=O.
What is the InChIKey of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is CJPIJWJYVJYXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c19-9-4-10-22(13-14-5-3-12-26-14)17(24)8-11-23-18(25)15-6-1-2-7-16(15)20-21-23/h1-3,5-7,12H,4,8,10-11,13H2.
What are the key properties of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 351.37 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 47090731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).