N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide

C22H26ClNO5 — CID 55372162

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)N(CC)Cc2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C22H26ClNO5/c1-4-9-27-21-17(23)11-16(12-20(21)26-6-3)22(25)24(5-2)13-15-7-8-18-19(10-15)29-14-28-18/h7-8,10-12H,4-6,9,13-14H2,1-3H3
InChIKeyRZVRNECNZNGCER-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.92
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide (PubChem CID 55372162) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide
PubChem CID55372162
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)N(CC)Cc2ccc3c(c2)OCO3)cc1OCC
InChIInChI=1S/C22H26ClNO5/c1-4-9-27-21-17(23)11-16(12-20(21)26-6-3)22(25)24(5-2)13-15-7-8-18-19(10-15)29-14-28-18/h7-8,10-12H,4-6,9,13-14H2,1-3H3
InChIKeyRZVRNECNZNGCER-UHFFFAOYSA-N
XLogP4.92
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 2521191
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea
CID 24637405
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide
CID 43010545
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
CID 8766275
3-chloro-5-ethoxy-N,N-di(propan-2-yl)-4-propoxybenzamide
CID 56530425
4-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]phenoxy]benzamide
CID 56545443
N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-N-ethylpyridine-3-carboxamide
CID 17447267
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55396620
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide
CID 51190042

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide (CID 55372162) is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide is CCCOc1c(Cl)cc(C(=O)N(CC)Cc2ccc3c(c2)OCO3)cc1OCC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide?
The InChIKey is RZVRNECNZNGCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-4-9-27-21-17(23)11-16(12-20(21)26-6-3)22(25)24(5-2)13-15-7-8-18-19(10-15)29-14-28-18/h7-8,10-12H,4-6,9,13-14H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide has a molecular weight of 419.91 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide is sourced from PubChem (CID 55372162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).