4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride

C33H43ClN2O5 — CID 68662135

IUPAC4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride
SMILESCOCCCOc1cc(C(=O)N(C(C)C)[C@H]2CNC[C@@H](COc3cccc(-c4ccccc4)c3)C2)ccc1OC.Cl
InChIInChI=1S/C33H42N2O5.ClH/c1-24(2)35(33(36)28-14-15-31(38-4)32(20-28)39-17-9-16-37-3)29-18-25(21-34-22-29)23-40-30-13-8-12-27(19-30)26-10-6-5-7-11-26;/h5-8,10-15,19-20,24-25,29,34H,9,16-18,21-23H2,1-4H3;1H/t25-,29+;/m0./s1
InChIKeyPJINCOBFQVGIEA-UUYKXHNNSA-N
MW583.17 g/mol
LogP6.11
Rot. Bonds13

About 4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride

4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride (PubChem CID 68662135) has the molecular formula C33H43ClN2O5 and a molecular weight of 583.17 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride
PubChem CID68662135
Molecular FormulaC33H43ClN2O5
Molecular Weight583.17 g/mol
Exact Mass582.29
IUPAC Name4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride
SMILESCOCCCOc1cc(C(=O)N(C(C)C)[C@H]2CNC[C@@H](COc3cccc(-c4ccccc4)c3)C2)ccc1OC.Cl
InChIInChI=1S/C33H42N2O5.ClH/c1-24(2)35(33(36)28-14-15-31(38-4)32(20-28)39-17-9-16-37-3)29-18-25(21-34-22-29)23-40-30-13-8-12-27(19-30)26-10-6-5-7-11-26;/h5-8,10-15,19-20,24-25,29,34H,9,16-18,21-23H2,1-4H3;1H/t25-,29+;/m0./s1
InChIKeyPJINCOBFQVGIEA-UUYKXHNNSA-N
XLogP6.11
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.17
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(3-methoxypropoxy)-N-[5-(phenoxymethyl)piperidin-3-yl]-N-propan-2-ylbenzamide
CID 70910446
4-methoxy-3-(3-methoxypropoxy)-N-[(5S)-5-(phenoxymethyl)piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224270
[(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride
CID 158273808
[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl-(2-phenylethyl)carbamic acid
CID 68662170
[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate
CID 59224295
[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate
CID 24998748
tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate
CID 59224090
4-methoxy-3-(3-methoxypropoxy)-N-[(3S)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24998743
4-methoxy-3-(3-methoxypropoxy)-N-(4-phenylpiperidin-3-yl)-N-propan-2-ylbenzamide
CID 70910455
3-(3-methoxypropoxy)-4-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224193
N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride
CID 25001943
4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 90933749

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride?
The IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride (CID 68662135) is 4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride?
The canonical SMILES for 4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride is COCCCOc1cc(C(=O)N(C(C)C)[C@H]2CNC[C@@H](COc3cccc(-c4ccccc4)c3)C2)ccc1OC.Cl.
What is the InChIKey of 4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride?
The InChIKey is PJINCOBFQVGIEA-UUYKXHNNSA-N. The full InChI is InChI=1S/C33H42N2O5.ClH/c1-24(2)35(33(36)28-14-15-31(38-4)32(20-28)39-17-9-16-37-3)29-18-25(21-34-22-29)23-40-30-13-8-12-27(19-30)26-10-6-5-7-11-26;/h5-8,10-15,19-20,24-25,29,34H,9,16-18,21-23H2,1-4H3;1H/t25-,29+;/m0./s1.
What are the key properties of 4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride?
4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride has a molecular weight of 583.17 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 68662135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).