N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide

C25H28N2O2 — CID 11741001

IUPACN-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12)C1CC1
InChIInChI=1S/C25H28N2O2/c28-25(18-13-14-18)26-16-19-15-21(19)20-10-6-11-22-24(20)29-23(27-22)12-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-11,18-19,21H,4-5,9,12-16H2,(H,26,28)/t19-,21+/m0/s1
InChIKeyUROBQRKWWWYDEL-PZJWPPBQSA-N
MW388.51 g/mol
LogP5.02
Rot. Bonds9

About N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide

N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide (PubChem CID 11741001) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide
PubChem CID11741001
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC NameN-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12)C1CC1
InChIInChI=1S/C25H28N2O2/c28-25(18-13-14-18)26-16-19-15-21(19)20-10-6-11-22-24(20)29-23(27-22)12-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-11,18-19,21H,4-5,9,12-16H2,(H,26,28)/t19-,21+/m0/s1
InChIKeyUROBQRKWWWYDEL-PZJWPPBQSA-N
XLogP5.02
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide (CID 11741001) is N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide is O=C(NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12)C1CC1.
What is the InChIKey of N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide?
The InChIKey is UROBQRKWWWYDEL-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H28N2O2/c28-25(18-13-14-18)26-16-19-15-21(19)20-10-6-11-22-24(20)29-23(27-22)12-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-11,18-19,21H,4-5,9,12-16H2,(H,26,28)/t19-,21+/m0/s1.
What are the key properties of N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide?
N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide has a molecular weight of 388.51 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 11741001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).