(2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide

C19H30N4O5 — CID 9127707

IUPAC(2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C19H30N4O5/c1-13(18(24)21-19(25)20-2)23-10-8-22(9-11-23)12-14-6-7-15(26-3)17(28-5)16(14)27-4/h6-7,13H,8-12H2,1-5H3,(H2,20,21,24,25)/t13-/m0/s1
InChIKeyRWIQJDJLPXZCIQ-ZDUSSCGKSA-N
MW394.47 g/mol
LogP0.67
Rot. Bonds7

About (2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide

(2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide (PubChem CID 9127707) has the molecular formula C19H30N4O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
PubChem CID9127707
Molecular FormulaC19H30N4O5
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC Name(2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C19H30N4O5/c1-13(18(24)21-19(25)20-2)23-10-8-22(9-11-23)12-14-6-7-15(26-3)17(28-5)16(14)27-4/h6-7,13H,8-12H2,1-5H3,(H2,20,21,24,25)/t13-/m0/s1
InChIKeyRWIQJDJLPXZCIQ-ZDUSSCGKSA-N
XLogP0.67
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[(2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanoyl]carbamate
CID 9127899
(2S)-N-benzyl-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127696
(2S)-N-(methylcarbamoyl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 9047038
(2R)-N-(3-methylphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127732
(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 9127748
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037
N-(propan-2-ylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9127737
1-[(2S)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanoyl]imidazolidin-2-one
CID 9127914
1-[(2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanoyl]imidazolidin-2-one
CID 9127916
(2S)-2-(4-benzylpiperazin-1-yl)-N-(methylcarbamoyl)propanamide
CID 8902343
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 9389745
N-(tert-butylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9127677

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide (CID 9127707) is (2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide is CNC(=O)NC(=O)[C@H](C)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.
What is the InChIKey of (2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide?
The InChIKey is RWIQJDJLPXZCIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H30N4O5/c1-13(18(24)21-19(25)20-2)23-10-8-22(9-11-23)12-14-6-7-15(26-3)17(28-5)16(14)27-4/h6-7,13H,8-12H2,1-5H3,(H2,20,21,24,25)/t13-/m0/s1.
What are the key properties of (2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide?
(2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide has a molecular weight of 394.47 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 9127707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).