(2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide

C23H26N4O2 — CID 9126989

IUPAC(2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C23H26N4O2/c1-17(23(28)25-21-5-2-18(15-24)3-6-21)27-11-9-26(10-12-27)16-19-4-7-22-20(14-19)8-13-29-22/h2-7,14,17H,8-13,16H2,1H3,(H,25,28)/t17-/m0/s1
InChIKeyOXOPHXOQAAMESJ-KRWDZBQOSA-N
MW390.49 g/mol
LogP2.64
Rot. Bonds5

About (2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide

(2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide (PubChem CID 9126989) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
PubChem CID9126989
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C23H26N4O2/c1-17(23(28)25-21-5-2-18(15-24)3-6-21)27-11-9-26(10-12-27)16-19-4-7-22-20(14-19)8-13-29-22/h2-7,14,17H,8-13,16H2,1H3,(H,25,28)/t17-/m0/s1
InChIKeyOXOPHXOQAAMESJ-KRWDZBQOSA-N
XLogP2.64
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
CID 2654990
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55355626
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 9126979
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 30635854
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide
CID 55498344
(2R)-N-(4-cyanophenyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720773
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9127313
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 30955583
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55355629
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266134
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyanophenyl)propanamide
CID 9389720
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9126457

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide (CID 9126989) is (2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of (2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide?
The InChIKey is OXOPHXOQAAMESJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-17(23(28)25-21-5-2-18(15-24)3-6-21)27-11-9-26(10-12-27)16-19-4-7-22-20(14-19)8-13-29-22/h2-7,14,17H,8-13,16H2,1H3,(H,25,28)/t17-/m0/s1.
What are the key properties of (2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide?
(2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide has a molecular weight of 390.49 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyanophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 9126989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).