(2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide

C19H29N3O2 — CID 129298712

IUPAC(2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide
SMILESCNC(=O)[C@H](C)N1CCN(c2cc3c(cc2C)CC(C)(C)O3)CC1
InChIInChI=1S/C19H29N3O2/c1-13-10-15-12-19(3,4)24-17(15)11-16(13)22-8-6-21(7-9-22)14(2)18(23)20-5/h10-11,14H,6-9,12H2,1-5H3,(H,20,23)/t14-/m0/s1
InChIKeyJHPSFEOTQGYZGF-AWEZNQCLSA-N
MW331.46 g/mol
LogP1.97
Rot. Bonds3

About (2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide

(2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide (PubChem CID 129298712) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide
PubChem CID129298712
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide
SMILESCNC(=O)[C@H](C)N1CCN(c2cc3c(cc2C)CC(C)(C)O3)CC1
InChIInChI=1S/C19H29N3O2/c1-13-10-15-12-19(3,4)24-17(15)11-16(13)22-8-6-21(7-9-22)14(2)18(23)20-5/h10-11,14H,6-9,12H2,1-5H3,(H,20,23)/t14-/m0/s1
InChIKeyJHPSFEOTQGYZGF-AWEZNQCLSA-N
XLogP1.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide (CID 129298712) is (2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide is CNC(=O)[C@H](C)N1CCN(c2cc3c(cc2C)CC(C)(C)O3)CC1.
What is the InChIKey of (2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide?
The InChIKey is JHPSFEOTQGYZGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-13-10-15-12-19(3,4)24-17(15)11-16(13)22-8-6-21(7-9-22)14(2)18(23)20-5/h10-11,14H,6-9,12H2,1-5H3,(H,20,23)/t14-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide?
(2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide has a molecular weight of 331.46 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[4-(2,2,5-trimethyl-3H-1-benzofuran-6-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 129298712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).