3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

C26H41ClN4O2 — CID 29150657

IUPAC3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
SMILESCN1CCC(N(C)C(=O)CC[C@H]2CN(Cc3ccccc3Cl)CC[C@H]2N2CCOCC2)CC1
InChIInChI=1S/C26H41ClN4O2/c1-28-12-9-23(10-13-28)29(2)26(32)8-7-22-20-30(19-21-5-3-4-6-24(21)27)14-11-25(22)31-15-17-33-18-16-31/h3-6,22-23,25H,7-20H2,1-2H3/t22-,25+/m0/s1
InChIKeyCNFRTTUSVFCGHJ-WIOPSUGQSA-N
MW477.09 g/mol
LogP3.20
Rot. Bonds7

About 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide (PubChem CID 29150657) has the molecular formula C26H41ClN4O2 and a molecular weight of 477.09 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
PubChem CID29150657
Molecular FormulaC26H41ClN4O2
Molecular Weight477.09 g/mol
Exact Mass476.29
IUPAC Name3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
SMILESCN1CCC(N(C)C(=O)CC[C@H]2CN(Cc3ccccc3Cl)CC[C@H]2N2CCOCC2)CC1
InChIInChI=1S/C26H41ClN4O2/c1-28-12-9-23(10-13-28)29(2)26(32)8-7-22-20-30(19-21-5-3-4-6-24(21)27)14-11-25(22)31-15-17-33-18-16-31/h3-6,22-23,25H,7-20H2,1-2H3/t22-,25+/m0/s1
InChIKeyCNFRTTUSVFCGHJ-WIOPSUGQSA-N
XLogP3.20
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.09
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 45192669
3-[(3S,4R)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759116
3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72913178
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
3-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 45186883
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-(dimethylamino)propyl]propanamide
CID 29087455
N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 133115141
2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid
CID 72837100
3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-cyclohexyl-N-methylpropanamide
CID 118755533
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide?
The IUPAC name of 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide (CID 29150657) is 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide.
What is the SMILES notation for 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide?
The canonical SMILES for 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide is CN1CCC(N(C)C(=O)CC[C@H]2CN(Cc3ccccc3Cl)CC[C@H]2N2CCOCC2)CC1.
What is the InChIKey of 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide?
The InChIKey is CNFRTTUSVFCGHJ-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H41ClN4O2/c1-28-12-9-23(10-13-28)29(2)26(32)8-7-22-20-30(19-21-5-3-4-6-24(21)27)14-11-25(22)31-15-17-33-18-16-31/h3-6,22-23,25H,7-20H2,1-2H3/t22-,25+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide?
3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide has a molecular weight of 477.09 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 29150657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).