(2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide

C18H28N4O3 — CID 95312026

IUPAC(2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N1CCN([C@@H](C)c2cccc(OC)c2)CC1
InChIInChI=1S/C18H28N4O3/c1-13(15-6-5-7-16(12-15)25-4)21-8-10-22(11-9-21)14(2)17(23)20-18(24)19-3/h5-7,12-14H,8-11H2,1-4H3,(H2,19,20,23,24)/t13-,14-/m0/s1
InChIKeyYGTWXXRCRWEDIB-KBPBESRZSA-N
MW348.45 g/mol
LogP1.22
Rot. Bonds5

About (2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide

(2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide (PubChem CID 95312026) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
PubChem CID95312026
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N1CCN([C@@H](C)c2cccc(OC)c2)CC1
InChIInChI=1S/C18H28N4O3/c1-13(15-6-5-7-16(12-15)25-4)21-8-10-22(11-9-21)14(2)17(23)20-18(24)19-3/h5-7,12-14H,8-11H2,1-4H3,(H2,19,20,23,24)/t13-,14-/m0/s1
InChIKeyYGTWXXRCRWEDIB-KBPBESRZSA-N
XLogP1.22
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704346
(2R)-2-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119877596
3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119877620
3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
CID 120612989
2-(azepan-1-yl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]propanamide
CID 111477458
(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119877606
1-(benzenesulfonyl)-4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine
CID 95760565
N-(methylcarbamoyl)-2-[4-(2-methylphenyl)piperazin-1-yl]propanamide
CID 18086306
(2R)-N-(methylcarbamoyl)-2-[[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]amino]propanamide
CID 94641410
(2S)-2-(4-benzylpiperazin-1-yl)-N-(methylcarbamoyl)propanamide
CID 8902343
1-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
CID 124606516
1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
CID 122133686

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide (CID 95312026) is (2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)N1CCN([C@@H](C)c2cccc(OC)c2)CC1.
What is the InChIKey of (2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The InChIKey is YGTWXXRCRWEDIB-KBPBESRZSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13(15-6-5-7-16(12-15)25-4)21-8-10-22(11-9-21)14(2)17(23)20-18(24)19-3/h5-7,12-14H,8-11H2,1-4H3,(H2,19,20,23,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide has a molecular weight of 348.45 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 95312026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).