N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide

C18H18N4O3 — CID 53051729

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide
SMILESCCCn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C18H18N4O3/c1-2-7-22-15-5-4-13(9-14(15)20-21-22)18(23)19-10-12-3-6-16-17(8-12)25-11-24-16/h3-6,8-9H,2,7,10-11H2,1H3,(H,19,23)
InChIKeyDMVNJVPKQCTKFW-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.50
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide (PubChem CID 53051729) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide
PubChem CID53051729
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide
SMILESCCCn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C18H18N4O3/c1-2-7-22-15-5-4-13(9-14(15)20-21-22)18(23)19-10-12-3-6-16-17(8-12)25-11-24-16/h3-6,8-9H,2,7,10-11H2,1H3,(H,19,23)
InChIKeyDMVNJVPKQCTKFW-UHFFFAOYSA-N
XLogP2.50
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064465
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
CID 648292
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023835
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide (CID 53051729) is N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide is CCCn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide?
The InChIKey is DMVNJVPKQCTKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-7-22-15-5-4-13(9-14(15)20-21-22)18(23)19-10-12-3-6-16-17(8-12)25-11-24-16/h3-6,8-9H,2,7,10-11H2,1H3,(H,19,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-propylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53051729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).