N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide

C17H16ClNO5 — CID 94799470

IUPACN-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide
SMILESO=C(NC[C@H](O)COc1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C17H16ClNO5/c18-14-4-2-1-3-13(14)17(21)19-8-11(20)9-22-12-5-6-15-16(7-12)24-10-23-15/h1-7,11,20H,8-10H2,(H,19,21)/t11-/m0/s1
InChIKeyVAPUCWAFNLJDEL-NSHDSACASA-N
MW349.77 g/mol
LogP2.24
Rot. Bonds6

About N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide

N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide (PubChem CID 94799470) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide
PubChem CID94799470
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC NameN-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide
SMILESO=C(NC[C@H](O)COc1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C17H16ClNO5/c18-14-4-2-1-3-13(14)17(21)19-8-11(20)9-22-12-5-6-15-16(7-12)24-10-23-15/h1-7,11,20H,8-10H2,(H,19,21)/t11-/m0/s1
InChIKeyVAPUCWAFNLJDEL-NSHDSACASA-N
XLogP2.24
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide
CID 47930521
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-chlorophenyl)acetamide
CID 52505208
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyridine-4-carboxamide
CID 94796566
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide
CID 47929884
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(2-methylphenoxy)acetamide
CID 47930490
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5-ethyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 47930059
4-amino-N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]butanamide
CID 119305084
(2R)-N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-phenylmethoxypropanamide
CID 52528634
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119751804
4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122025005
1-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-3-(3-fluorophenyl)urea
CID 51102218
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-cyanophenoxy)acetamide
CID 47930494

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide?
The IUPAC name of N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide (CID 94799470) is N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide?
The canonical SMILES for N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide is O=C(NC[C@H](O)COc1ccc2c(c1)OCO2)c1ccccc1Cl.
What is the InChIKey of N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide?
The InChIKey is VAPUCWAFNLJDEL-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClNO5/c18-14-4-2-1-3-13(14)17(21)19-8-11(20)9-22-12-5-6-15-16(7-12)24-10-23-15/h1-7,11,20H,8-10H2,(H,19,21)/t11-/m0/s1.
What are the key properties of N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide?
N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide has a molecular weight of 349.77 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide is sourced from PubChem (CID 94799470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).