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

C22H29N3O2 — CID 92604487

IUPACN-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
SMILESCc1nn(C)c(C)c1CN(C(=O)CCc1ccc2c(c1)C[C@H](C)O2)C1CC1
InChIInChI=1S/C22H29N3O2/c1-14-11-18-12-17(5-9-21(18)27-14)6-10-22(26)25(19-7-8-19)13-20-15(2)23-24(4)16(20)3/h5,9,12,14,19H,6-8,10-11,13H2,1-4H3/t14-/m0/s1
InChIKeyXTISCVZXGWQBBT-AWEZNQCLSA-N
MW367.49 g/mol
LogP3.48
Rot. Bonds6

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

N-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide (PubChem CID 92604487) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
PubChem CID92604487
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC NameN-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
SMILESCc1nn(C)c(C)c1CN(C(=O)CCc1ccc2c(c1)C[C@H](C)O2)C1CC1
InChIInChI=1S/C22H29N3O2/c1-14-11-18-12-17(5-9-21(18)27-14)6-10-22(26)25(19-7-8-19)13-20-15(2)23-24(4)16(20)3/h5,9,12,14,19H,6-8,10-11,13H2,1-4H3/t14-/m0/s1
InChIKeyXTISCVZXGWQBBT-AWEZNQCLSA-N
XLogP3.48
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of N-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide (CID 92604487) is N-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for N-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for N-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide is Cc1nn(C)c(C)c1CN(C(=O)CCc1ccc2c(c1)C[C@H](C)O2)C1CC1.
What is the InChIKey of N-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide?
The InChIKey is XTISCVZXGWQBBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-14-11-18-12-17(5-9-21(18)27-14)6-10-22(26)25(19-7-8-19)13-20-15(2)23-24(4)16(20)3/h5,9,12,14,19H,6-8,10-11,13H2,1-4H3/t14-/m0/s1.
What are the key properties of N-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide?
N-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide has a molecular weight of 367.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 92604487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).