(2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide

C23H29N3O2 — CID 40796122

IUPAC(2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cccc4c3O[C@H](C)[C@H]4C)cc2)CC1
InChIInChI=1S/C23H29N3O2/c1-4-25-12-14-26(15-13-25)19-10-8-18(9-11-19)24-23(27)21-7-5-6-20-16(2)17(3)28-22(20)21/h5-11,16-17H,4,12-15H2,1-3H3,(H,24,27)/t16-,17-/m1/s1
InChIKeyDFEDGZZIOADYOC-IAGOWNOFSA-N
MW379.50 g/mol
LogP3.97
Rot. Bonds4

About (2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide

(2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 40796122) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID40796122
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cccc4c3O[C@H](C)[C@H]4C)cc2)CC1
InChIInChI=1S/C23H29N3O2/c1-4-25-12-14-26(15-13-25)19-10-8-18(9-11-19)24-23(27)21-7-5-6-20-16(2)17(3)28-22(20)21/h5-11,16-17H,4,12-15H2,1-3H3,(H,24,27)/t16-,17-/m1/s1
InChIKeyDFEDGZZIOADYOC-IAGOWNOFSA-N
XLogP3.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 9328200
N-[4-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 7342466
5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 2949855
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
N-[4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 7341667
(2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 41312650
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-hydroxy-5-methylbenzamide
CID 17403854
5-acetamido-N-[4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 17488532
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221
trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 981803
2-(3,5-dimethylpiperidin-1-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 17401562
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of (2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide (CID 40796122) is (2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for (2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide is CCN1CCN(c2ccc(NC(=O)c3cccc4c3O[C@H](C)[C@H]4C)cc2)CC1.
What is the InChIKey of (2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is DFEDGZZIOADYOC-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-4-25-12-14-26(15-13-25)19-10-8-18(9-11-19)24-23(27)21-7-5-6-20-16(2)17(3)28-22(20)21/h5-11,16-17H,4,12-15H2,1-3H3,(H,24,27)/t16-,17-/m1/s1.
What are the key properties of (2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide?
(2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 40796122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).