N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride

C16H23ClN2O5 — CID 119751804

IUPACN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
SMILESCl.O=C(CNCC1CC1)NCC(O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5.ClH/c19-12(7-18-16(20)8-17-6-11-1-2-11)9-21-13-3-4-14-15(5-13)23-10-22-14;/h3-5,11-12,17,19H,1-2,6-10H2,(H,18,20);1H
InChIKeySFMZMILGDOSTPL-UHFFFAOYSA-N
MW358.82 g/mol
LogP0.69
Rot. Bonds9

About N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride

N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride (PubChem CID 119751804) has the molecular formula C16H23ClN2O5 and a molecular weight of 358.82 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
PubChem CID119751804
Molecular FormulaC16H23ClN2O5
Molecular Weight358.82 g/mol
Exact Mass358.13
IUPAC NameN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
SMILESCl.O=C(CNCC1CC1)NCC(O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5.ClH/c19-12(7-18-16(20)8-17-6-11-1-2-11)9-21-13-3-4-14-15(5-13)23-10-22-14;/h3-5,11-12,17,19H,1-2,6-10H2,(H,18,20);1H
InChIKeySFMZMILGDOSTPL-UHFFFAOYSA-N
XLogP0.69
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]pyrrolidine-2-carboxamide;hydrochloride
CID 119305067
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-cyanophenoxy)acetamide
CID 47930494
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
4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122025005
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyridine-4-carboxamide
CID 94796566
N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide
CID 94799470
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119729227
1-(1,3-benzodioxol-5-yloxy)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propan-2-ol
CID 3068438
2-amino-N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-methylpentanamide
CID 119751829

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride (CID 119751804) is N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride is Cl.O=C(CNCC1CC1)NCC(O)COc1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride?
The InChIKey is SFMZMILGDOSTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5.ClH/c19-12(7-18-16(20)8-17-6-11-1-2-11)9-21-13-3-4-14-15(5-13)23-10-22-14;/h3-5,11-12,17,19H,1-2,6-10H2,(H,18,20);1H.
What are the key properties of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride?
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride has a molecular weight of 358.82 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 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]-2-(cyclopropylmethylamino)acetamide;hydrochloride is sourced from PubChem (CID 119751804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).