N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide

C26H35N3O2 — CID 125043990

IUPACN-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=O)c3cccc(CN4CCOCC4)c3)cc2)C1
InChIInChI=1S/C26H35N3O2/c1-20-5-4-12-29(18-20)25-10-8-23(9-11-25)21(2)27-26(30)24-7-3-6-22(17-24)19-28-13-15-31-16-14-28/h3,6-11,17,20-21H,4-5,12-16,18-19H2,1-2H3,(H,27,30)/t20-,21-/m0/s1
InChIKeyJYVFKMBLCPYWMC-SFTDATJTSA-N
MW421.59 g/mol
LogP4.25
Rot. Bonds6

About N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide

N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide (PubChem CID 125043990) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
PubChem CID125043990
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC NameN-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=O)c3cccc(CN4CCOCC4)c3)cc2)C1
InChIInChI=1S/C26H35N3O2/c1-20-5-4-12-29(18-20)25-10-8-23(9-11-25)21(2)27-26(30)24-7-3-6-22(17-24)19-28-13-15-31-16-14-28/h3,6-11,17,20-21H,4-5,12-16,18-19H2,1-2H3,(H,27,30)/t20-,21-/m0/s1
InChIKeyJYVFKMBLCPYWMC-SFTDATJTSA-N
XLogP4.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125044162
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide
CID 125042570
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide
CID 100622287
3-(dimethylsulfamoyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125076333
3-(dimethylsulfamoyl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 100626406
3-(dimethylsulfamoyl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 100626425
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100679666
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]pyridine-3-carboxamide
CID 100629639
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
CID 125042587
4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
3,5-dimethoxy-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132657563
2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125058838

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide (CID 125043990) is N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide is C[C@H]1CCCN(c2ccc([C@H](C)NC(=O)c3cccc(CN4CCOCC4)c3)cc2)C1.
What is the InChIKey of N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide?
The InChIKey is JYVFKMBLCPYWMC-SFTDATJTSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-20-5-4-12-29(18-20)25-10-8-23(9-11-25)21(2)27-26(30)24-7-3-6-22(17-24)19-28-13-15-31-16-14-28/h3,6-11,17,20-21H,4-5,12-16,18-19H2,1-2H3,(H,27,30)/t20-,21-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide?
N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide has a molecular weight of 421.59 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 125043990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).