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

C24H39ClN4O2 — CID 29087455

IUPAC3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide
SMILESCN(C)CCCNC(=O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1
InChIInChI=1S/C24H39ClN4O2/c1-27(2)12-3-11-26-24(30)9-6-21-19-28(18-20-4-7-22(25)8-5-20)13-10-23(21)29-14-16-31-17-15-29/h4-5,7-8,21,23H,3,6,9-19H2,1-2H3,(H,26,30)/t21-,23+/m0/s1
InChIKeyUEYDFSGQQCQAGF-JTHBVZDNSA-N
MW451.06 g/mol
LogP2.71
Rot. Bonds10

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

3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide (PubChem CID 29087455) has the molecular formula C24H39ClN4O2 and a molecular weight of 451.06 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide
PubChem CID29087455
Molecular FormulaC24H39ClN4O2
Molecular Weight451.06 g/mol
Exact Mass450.28
IUPAC Name3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide
SMILESCN(C)CCCNC(=O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1
InChIInChI=1S/C24H39ClN4O2/c1-27(2)12-3-11-26-24(30)9-6-21-19-28(18-20-4-7-22(25)8-5-20)13-10-23(21)29-14-16-31-17-15-29/h4-5,7-8,21,23H,3,6,9-19H2,1-2H3,(H,26,30)/t21-,23+/m0/s1
InChIKeyUEYDFSGQQCQAGF-JTHBVZDNSA-N
XLogP2.71
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.06
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
CID 29084395
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-(3-fluorophenyl)propanamide
CID 29216229
3-[(3S,4R)-1-benzyl-4-morpholin-4-ylpiperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 28739752
N-butyl-N-methyl-3-[(3S,4R)-4-morpholin-4-yl-1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
CID 126462480
methyl 3-[(3R,4S)-4-morpholin-4-yl-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate
CID 133122136
N-[2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
CID 133137901
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-[(3R,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72909440
3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 29150657
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
CID 28740083
3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 118760522

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide?
The IUPAC name of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide (CID 29087455) is 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide.
What is the SMILES notation for 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide?
The canonical SMILES for 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide is CN(C)CCCNC(=O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1.
What is the InChIKey of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide?
The InChIKey is UEYDFSGQQCQAGF-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H39ClN4O2/c1-27(2)12-3-11-26-24(30)9-6-21-19-28(18-20-4-7-22(25)8-5-20)13-10-23(21)29-14-16-31-17-15-29/h4-5,7-8,21,23H,3,6,9-19H2,1-2H3,(H,26,30)/t21-,23+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide?
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide has a molecular weight of 451.06 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-(dimethylamino)propyl]propanamide is sourced from PubChem (CID 29087455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).