acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide

C22H35N3O8 — CID 154903690

IUPACacetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide
SMILESCC(=O)O.CC(=O)O.COc1cc(C(=O)N[C@H]2COC[C@@H]2N2CCCC2)ccc1OCCN
InChIInChI=1S/C18H27N3O4.2C2H4O2/c1-23-17-10-13(4-5-16(17)25-9-6-19)18(22)20-14-11-24-12-15(14)21-7-2-3-8-21;2*1-2(3)4/h4-5,10,14-15H,2-3,6-9,11-12,19H2,1H3,(H,20,22);2*1H3,(H,3,4)/t14-,15-;;/m0../s1
InChIKeyYZHSCXQZLAWMSS-WVFPUEBHSA-N
MW469.54 g/mol
LogP0.81
Rot. Bonds7

About acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide

acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide (PubChem CID 154903690) has the molecular formula C22H35N3O8 and a molecular weight of 469.54 g/mol. Its IUPAC name is acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide.

Molecular Properties

Compound Nameacetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide
PubChem CID154903690
Molecular FormulaC22H35N3O8
Molecular Weight469.54 g/mol
Exact Mass469.24
IUPAC Nameacetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide
SMILESCC(=O)O.CC(=O)O.COc1cc(C(=O)N[C@H]2COC[C@@H]2N2CCCC2)ccc1OCCN
InChIInChI=1S/C18H27N3O4.2C2H4O2/c1-23-17-10-13(4-5-16(17)25-9-6-19)18(22)20-14-11-24-12-15(14)21-7-2-3-8-21;2*1-2(3)4/h4-5,10,14-15H,2-3,6-9,11-12,19H2,1H3,(H,20,22);2*1H3,(H,3,4)/t14-,15-;;/m0../s1
InChIKeyYZHSCXQZLAWMSS-WVFPUEBHSA-N
XLogP0.81
TPSA160.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide with MolForge

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Related Compounds

acetic acid;2-[4-(2-aminoethoxy)phenyl]-N-[(3R,4R)-4-morpholin-4-yloxolan-3-yl]acetamide
CID 154905942
4-(2-aminoethoxy)-3-methoxy-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 126434522
3-methoxy-N-[2-[(3-methoxy-4-octoxybenzoyl)amino]cyclopentyl]-4-octoxybenzamide
CID 54538637
2-methoxy-N-[(3S,4S)-4-piperidin-1-yloxolan-3-yl]pyridine-3-carboxamide
CID 133267819
6-oxo-N-[(3S,4S)-4-piperidin-1-yloxolan-3-yl]-1H-pyridine-3-carboxamide
CID 133260544
5-acetyl-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]thiophene-2-carboxamide
CID 91789169
N-[2-(aminomethyl)cyclopentyl]-3,4-dimethoxybenzamide;hydrochloride
CID 119602992
4-(2-aminoethoxy)-3-methoxy-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
CID 118793355
5-acetyl-N-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]thiophene-2-carboxamide
CID 118790643
4-butoxy-3-methoxy-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9404491
3-phenoxy-N-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]propanamide
CID 91788231
5-methyl-N-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]-1,3-oxazole-4-carboxamide
CID 122559298

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide?
The IUPAC name of acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide (CID 154903690) is acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide.
What is the SMILES notation for acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide?
The canonical SMILES for acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide is CC(=O)O.CC(=O)O.COc1cc(C(=O)N[C@H]2COC[C@@H]2N2CCCC2)ccc1OCCN.
What is the InChIKey of acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide?
The InChIKey is YZHSCXQZLAWMSS-WVFPUEBHSA-N. The full InChI is InChI=1S/C18H27N3O4.2C2H4O2/c1-23-17-10-13(4-5-16(17)25-9-6-19)18(22)20-14-11-24-12-15(14)21-7-2-3-8-21;2*1-2(3)4/h4-5,10,14-15H,2-3,6-9,11-12,19H2,1H3,(H,20,22);2*1H3,(H,3,4)/t14-,15-;;/m0../s1.
What are the key properties of acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide?
acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide has a molecular weight of 469.54 g/mol, XLogP of 0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(2-aminoethoxy)-3-methoxy-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]benzamide is sourced from PubChem (CID 154903690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).