3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide

C28H38ClN3O4 — CID 29084395

IUPAC3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)CC[C@H]2CN(Cc3ccc(Cl)cc3)CC[C@H]2N2CCOCC2)cc(OC)c1
InChIInChI=1S/C28H38ClN3O4/c1-34-25-15-22(16-26(17-25)35-2)18-30-28(33)8-5-23-20-31(19-21-3-6-24(29)7-4-21)10-9-27(23)32-11-13-36-14-12-32/h3-4,6-7,15-17,23,27H,5,8-14,18-20H2,1-2H3,(H,30,33)/t23-,27+/m0/s1
InChIKeyKWWJASRDHIZUAG-WNCULLNHSA-N
MW516.08 g/mol
LogP3.98
Rot. Bonds10

About 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide

3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide (PubChem CID 29084395) has the molecular formula C28H38ClN3O4 and a molecular weight of 516.08 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
PubChem CID29084395
Molecular FormulaC28H38ClN3O4
Molecular Weight516.08 g/mol
Exact Mass515.26
IUPAC Name3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)CC[C@H]2CN(Cc3ccc(Cl)cc3)CC[C@H]2N2CCOCC2)cc(OC)c1
InChIInChI=1S/C28H38ClN3O4/c1-34-25-15-22(16-26(17-25)35-2)18-30-28(33)8-5-23-20-31(19-21-3-6-24(29)7-4-21)10-9-27(23)32-11-13-36-14-12-32/h3-4,6-7,15-17,23,27H,5,8-14,18-20H2,1-2H3,(H,30,33)/t23-,27+/m0/s1
InChIKeyKWWJASRDHIZUAG-WNCULLNHSA-N
XLogP3.98
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.08
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 29087455
N-[2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
CID 133137901
3-[(3S,4R)-1-benzyl-4-morpholin-4-ylpiperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 28739752
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-(3-fluorophenyl)propanamide
CID 29216229
methyl 3-[(3R,4S)-4-morpholin-4-yl-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate
CID 133122136
methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 26336414
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454
methyl 3-[(3R,4S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 133118133
3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 126464264
3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]-N-(naphthalen-1-ylmethyl)propanamide
CID 118754967
3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 118760522
3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 42538371

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide (CID 29084395) is 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide is COc1cc(CNC(=O)CC[C@H]2CN(Cc3ccc(Cl)cc3)CC[C@H]2N2CCOCC2)cc(OC)c1.
What is the InChIKey of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide?
The InChIKey is KWWJASRDHIZUAG-WNCULLNHSA-N. The full InChI is InChI=1S/C28H38ClN3O4/c1-34-25-15-22(16-26(17-25)35-2)18-30-28(33)8-5-23-20-31(19-21-3-6-24(29)7-4-21)10-9-27(23)32-11-13-36-14-12-32/h3-4,6-7,15-17,23,27H,5,8-14,18-20H2,1-2H3,(H,30,33)/t23-,27+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide?
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide has a molecular weight of 516.08 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 29084395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).