N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide

C14H18ClNO3 — CID 39384116

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCO2)C(=O)CCl
InChIInChI=1S/C14H18ClNO3/c1-10(2)7-16(14(17)6-15)8-11-3-4-12-13(5-11)19-9-18-12/h3-5,10H,6-9H2,1-2H3
InChIKeyLERWXKFQMKHFMS-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.64
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide (PubChem CID 39384116) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
PubChem CID39384116
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCO2)C(=O)CCl
InChIInChI=1S/C14H18ClNO3/c1-10(2)7-16(14(17)6-15)8-11-3-4-12-13(5-11)19-9-18-12/h3-5,10H,6-9H2,1-2H3
InChIKeyLERWXKFQMKHFMS-UHFFFAOYSA-N
XLogP2.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 42793595
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide
CID 58080497
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 5094911
3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
CID 82328650
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate
CID 23250622
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3465947
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide
CID 82102588
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide
CID 58080401

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide (CID 39384116) is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide is CC(C)CN(Cc1ccc2c(c1)OCO2)C(=O)CCl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide?
The InChIKey is LERWXKFQMKHFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-10(2)7-16(14(17)6-15)8-11-3-4-12-13(5-11)19-9-18-12/h3-5,10H,6-9H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide has a molecular weight of 283.76 g/mol, XLogP of 2.64, 5 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)-2-chloro-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 39384116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).