N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide

C27H45N3O4 — CID 118756801

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide
SMILESCOc1ccc(CCN(C)C(=O)CC[C@H]2CN(CC(C)C)CC[C@H]2N2CCOCC2)cc1OC
InChIInChI=1S/C27H45N3O4/c1-21(2)19-29-13-11-24(30-14-16-34-17-15-30)23(20-29)7-9-27(31)28(3)12-10-22-6-8-25(32-4)26(18-22)33-5/h6,8,18,21,23-24H,7,9-17,19-20H2,1-5H3/t23-,24+/m0/s1
InChIKeyCGVCMCGMRTZFMZ-BJKOFHAPSA-N
MW475.67 g/mol
LogP3.16
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide (PubChem CID 118756801) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide
PubChem CID118756801
Molecular FormulaC27H45N3O4
Molecular Weight475.67 g/mol
Exact Mass475.34
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide
SMILESCOc1ccc(CCN(C)C(=O)CC[C@H]2CN(CC(C)C)CC[C@H]2N2CCOCC2)cc1OC
InChIInChI=1S/C27H45N3O4/c1-21(2)19-29-13-11-24(30-14-16-34-17-15-30)23(20-29)7-9-27(31)28(3)12-10-22-6-8-25(32-4)26(18-22)33-5/h6,8,18,21,23-24H,7,9-17,19-20H2,1-5H3/t23-,24+/m0/s1
InChIKeyCGVCMCGMRTZFMZ-BJKOFHAPSA-N
XLogP3.16
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylmorpholine-4-carboxamide
CID 658810
N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
CID 45176062
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)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 133118133
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-methylpropanamide
CID 126418452
3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]-N-(naphthalen-1-ylmethyl)propanamide
CID 118754967
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methylpropanamide
CID 110208046
4-[(2S)-2-[3-(3,4-dimethoxyphenyl)propoxy]cyclohexyl]morpholine
CID 58648750
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 3607741
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 29087455
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 113121873

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide (CID 118756801) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide is COc1ccc(CCN(C)C(=O)CC[C@H]2CN(CC(C)C)CC[C@H]2N2CCOCC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide?
The InChIKey is CGVCMCGMRTZFMZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-21(2)19-29-13-11-24(30-14-16-34-17-15-30)23(20-29)7-9-27(31)28(3)12-10-22-6-8-25(32-4)26(18-22)33-5/h6,8,18,21,23-24H,7,9-17,19-20H2,1-5H3/t23-,24+/m0/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide has a molecular weight of 475.67 g/mol, XLogP of 3.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]propanamide is sourced from PubChem (CID 118756801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).