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

C24H28N2O2 — CID 10452167

IUPACN-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide
SMILESCCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12
InChIInChI=1S/C24H28N2O2/c1-2-22(27)25-16-18-15-20(18)19-12-8-13-21-24(19)28-23(26-21)14-7-6-11-17-9-4-3-5-10-17/h3-5,8-10,12-13,18,20H,2,6-7,11,14-16H2,1H3,(H,25,27)/t18-,20+/m0/s1
InChIKeyDHCHKDDLRCAHHM-AZUAARDMSA-N
MW376.50 g/mol
LogP5.02
Rot. Bonds9

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

N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide (PubChem CID 10452167) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide
PubChem CID10452167
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC NameN-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide
SMILESCCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12
InChIInChI=1S/C24H28N2O2/c1-2-22(27)25-16-18-15-20(18)19-12-8-13-21-24(19)28-23(26-21)14-7-6-11-17-9-4-3-5-10-17/h3-5,8-10,12-13,18,20H,2,6-7,11,14-16H2,1H3,(H,25,27)/t18-,20+/m0/s1
InChIKeyDHCHKDDLRCAHHM-AZUAARDMSA-N
XLogP5.02
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
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]propanamide?
The IUPAC name of N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide (CID 10452167) is N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide.
What is the SMILES notation for N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide?
The canonical SMILES for N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide is CCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12.
What is the InChIKey of N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide?
The InChIKey is DHCHKDDLRCAHHM-AZUAARDMSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-2-22(27)25-16-18-15-20(18)19-12-8-13-21-24(19)28-23(26-21)14-7-6-11-17-9-4-3-5-10-17/h3-5,8-10,12-13,18,20H,2,6-7,11,14-16H2,1H3,(H,25,27)/t18-,20+/m0/s1.
What are the key properties of N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide?
N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]propanamide has a molecular weight of 376.50 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]propanamide is sourced from PubChem (CID 10452167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).