N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide

C19H20ClNO4 — CID 55825188

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide
SMILESCc1cc(OC(C)C(=O)N(C)Cc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C19H20ClNO4/c1-12-8-15(5-6-16(12)20)25-13(2)19(22)21(3)10-14-4-7-17-18(9-14)24-11-23-17/h4-9,13H,10-11H2,1-3H3
InChIKeyVFIVRNPPRVQOHP-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.80
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide (PubChem CID 55825188) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide
PubChem CID55825188
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide
SMILESCc1cc(OC(C)C(=O)N(C)Cc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C19H20ClNO4/c1-12-8-15(5-6-16(12)20)25-13(2)19(22)21(3)10-14-4-7-17-18(9-14)24-11-23-17/h4-9,13H,10-11H2,1-3H3
InChIKeyVFIVRNPPRVQOHP-UHFFFAOYSA-N
XLogP3.80
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116222
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116226
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)-N-methylpropanamide
CID 27863638
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide
CID 95209370
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide
CID 55543951
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 1306650
3-[2-(4-chloro-3-methylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228830
(2S)-2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8894962
2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]propanamide
CID 70748694
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
CID 78800990
N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-N-methylpyridine-2-carboxamide
CID 35359994
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 99954741

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide (CID 55825188) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide is Cc1cc(OC(C)C(=O)N(C)Cc2ccc3c(c2)OCO3)ccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide?
The InChIKey is VFIVRNPPRVQOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-12-8-15(5-6-16(12)20)25-13(2)19(22)21(3)10-14-4-7-17-18(9-14)24-11-23-17/h4-9,13H,10-11H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide has a molecular weight of 361.83 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide is sourced from PubChem (CID 55825188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).