N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide

C20H22ClNO6 — CID 47929884

IUPACN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1)NCC(O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22ClNO6/c21-14-3-5-16(6-4-14)25-9-1-2-20(24)22-11-15(23)12-26-17-7-8-18-19(10-17)28-13-27-18/h3-8,10,15,23H,1-2,9,11-13H2,(H,22,24)
InChIKeyMWCCSFDHDSGNOL-UHFFFAOYSA-N
MW407.85 g/mol
LogP2.78
Rot. Bonds10

About N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide

N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide (PubChem CID 47929884) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide
PubChem CID47929884
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC NameN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1)NCC(O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22ClNO6/c21-14-3-5-16(6-4-14)25-9-1-2-20(24)22-11-15(23)12-26-17-7-8-18-19(10-17)28-13-27-18/h3-8,10,15,23H,1-2,9,11-13H2,(H,22,24)
InChIKeyMWCCSFDHDSGNOL-UHFFFAOYSA-N
XLogP2.78
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-chlorophenyl)acetamide
CID 52505208
4-amino-N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]butanamide
CID 119305084
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-cyanophenoxy)acetamide
CID 47930494
N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide
CID 94799470
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119751804
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(2-methylphenoxy)acetamide
CID 47930490
4-(4-chlorophenoxy)-N-(2-hydroxypropyl)butanamide
CID 110487099
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyridine-4-carboxamide
CID 94796566
2-amino-N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-methylpentanamide
CID 119751829
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide
CID 47930521
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119305067

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide (CID 47929884) is N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide is O=C(CCCOc1ccc(Cl)cc1)NCC(O)COc1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide?
The InChIKey is MWCCSFDHDSGNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6/c21-14-3-5-16(6-4-14)25-9-1-2-20(24)22-11-15(23)12-26-17-7-8-18-19(10-17)28-13-27-18/h3-8,10,15,23H,1-2,9,11-13H2,(H,22,24).
What are the key properties of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide?
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide has a molecular weight of 407.85 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide is sourced from PubChem (CID 47929884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).