N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide

C24H33N2O5+ — CID 8504089

IUPACN-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)NC[C@H]2C[NH+](Cc3ccccc3)CCO2)cc(OC)c1OC
InChIInChI=1S/C24H32N2O5/c1-28-21-13-19(14-22(29-2)24(21)30-3)9-10-23(27)25-15-20-17-26(11-12-31-20)16-18-7-5-4-6-8-18/h4-8,13-14,20H,9-12,15-17H2,1-3H3,(H,25,27)/p+1/t20-/m0/s1
InChIKeyMBRZVWHRUCHMGO-FQEVSTJZSA-O
MW429.54 g/mol
LogP1.25
Rot. Bonds10

About N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide

N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 8504089) has the molecular formula C24H33N2O5+ and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID8504089
Molecular FormulaC24H33N2O5+
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC NameN-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)NC[C@H]2C[NH+](Cc3ccccc3)CCO2)cc(OC)c1OC
InChIInChI=1S/C24H32N2O5/c1-28-21-13-19(14-22(29-2)24(21)30-3)9-10-23(27)25-15-20-17-26(11-12-31-20)16-18-7-5-4-6-8-18/h4-8,13-14,20H,9-12,15-17H2,1-3H3,(H,25,27)/p+1/t20-/m0/s1
InChIKeyMBRZVWHRUCHMGO-FQEVSTJZSA-O
XLogP1.25
TPSA70.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 8504065
N-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18168436
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019364
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108538155
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide
CID 8006465
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)propanoylamino]phenyl]benzamide
CID 24570959
N-[(3-phenylmethoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55843576
N-[(2-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2679607
N-[(2S)-4-phenylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 30803663
3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991890
N-[[2-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 20968994

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 8504089) is N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(CCC(=O)NC[C@H]2C[NH+](Cc3ccccc3)CCO2)cc(OC)c1OC.
What is the InChIKey of N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is MBRZVWHRUCHMGO-FQEVSTJZSA-O. The full InChI is InChI=1S/C24H32N2O5/c1-28-21-13-19(14-22(29-2)24(21)30-3)9-10-23(27)25-15-20-17-26(11-12-31-20)16-18-7-5-4-6-8-18/h4-8,13-14,20H,9-12,15-17H2,1-3H3,(H,25,27)/p+1/t20-/m0/s1.
What are the key properties of N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 429.54 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 8504089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).