N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide

C22H25NO3 — CID 42723771

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
SMILESCCCCc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CC2)cc1
InChIInChI=1S/C22H25NO3/c1-2-3-4-16-5-8-18(9-6-16)22(24)23(19-10-11-19)14-17-7-12-20-21(13-17)26-15-25-20/h5-9,12-13,19H,2-4,10-11,14-15H2,1H3
InChIKeyBBCXRQJNLGIBAX-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.56
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide (PubChem CID 42723771) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
PubChem CID42723771
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
SMILESCCCCc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CC2)cc1
InChIInChI=1S/C22H25NO3/c1-2-3-4-16-5-8-18(9-6-16)22(24)23(19-10-11-19)14-17-7-12-20-21(13-17)26-15-25-20/h5-9,12-13,19H,2-4,10-11,14-15H2,1H3
InChIKeyBBCXRQJNLGIBAX-UHFFFAOYSA-N
XLogP4.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylbenzamide
CID 119317902
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-phenylbenzamide
CID 18281010
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-methoxybenzamide
CID 42723772
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide
CID 42723814
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-(methoxymethyl)thiophene-2-carboxamide
CID 77089381
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-cyclopropylbenzamide
CID 42724637
N-(1,3-benzodioxol-5-ylmethyl)-N-butyloxolane-2-carboxamide
CID 42778185
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-4-pentylbenzamide
CID 42725267
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylcyclohexyl)acetamide;hydrochloride
CID 119318289

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide (CID 42723771) is N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide is CCCCc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide?
The InChIKey is BBCXRQJNLGIBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-2-3-4-16-5-8-18(9-6-16)22(24)23(19-10-11-19)14-17-7-12-20-21(13-17)26-15-25-20/h5-9,12-13,19H,2-4,10-11,14-15H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide has a molecular weight of 351.45 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide is sourced from PubChem (CID 42723771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).