N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide

C17H25N3O2 — CID 164629343

IUPACN-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESC[C@H]1Cc2cc(NC(=O)CCN3CCN(C)CC3)ccc2O1
InChIInChI=1S/C17H25N3O2/c1-13-11-14-12-15(3-4-16(14)22-13)18-17(21)5-6-20-9-7-19(2)8-10-20/h3-4,12-13H,5-11H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyMPILFUUJTODQIH-ZDUSSCGKSA-N
MW303.41 g/mol
LogP1.59
Rot. Bonds4

About N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide

N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 164629343) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID164629343
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC NameN-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESC[C@H]1Cc2cc(NC(=O)CCN3CCN(C)CC3)ccc2O1
InChIInChI=1S/C17H25N3O2/c1-13-11-14-12-15(3-4-16(14)22-13)18-17(21)5-6-20-9-7-19(2)8-10-20/h3-4,12-13H,5-11H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyMPILFUUJTODQIH-ZDUSSCGKSA-N
XLogP1.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Sembragiline
CID 10246762
N-[(S)-1-(2,3-Dihydro-benzofuran-4-yl)-pyrrolidin-3-yl]-butyramide
CID 44358146
(S)-N-[N-(2,3-Dihydrobenzofuran-4-yl)-Pyrrolidin-3-yl]Acetamide
CID 44358184
N-[(S)-1-(2,3-Dihydro-benzofuran-4-yl)-pyrrolidin-3-yl]-propionamide
CID 44358196
N-(5-Acetylamino-2-methoxy-benzyl)-2-morpholin-4-yl-acetamide
CID 831396
Acetamide, N-(4-(3-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)propoxy)phenyl)-
CID 55424
N-[4-(benzyloxy)phenyl]-4-(dimethylamino)butanamide
CID 24901610
N-[3-Benzyl-4-(3-isopropylamino-propoxy)-phenyl]-propionamide
CID 10316137
N-{4-[(2,3-Dihydro-benzofuran-4-yl)-methyl-amino]-phenyl}-butyramide
CID 44264861
N-benzyl-N-(2-cyanoethyl)-N'-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 2812719
N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpropanamide
CID 4883620
N-(4-Benzyloxy-phenyl)-3-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-propionamide
CID 648849

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide (CID 164629343) is N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide is C[C@H]1Cc2cc(NC(=O)CCN3CCN(C)CC3)ccc2O1.
What is the InChIKey of N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is MPILFUUJTODQIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-11-14-12-15(3-4-16(14)22-13)18-17(21)5-6-20-9-7-19(2)8-10-20/h3-4,12-13H,5-11H2,1-2H3,(H,18,21)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 303.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 164629343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).