N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide

C25H32N2O5 — CID 55747220

IUPACN-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCCCCCOc1ccc(C(C)NC(=O)CCCn2c(=O)oc3ccccc32)cc1OC
InChIInChI=1S/C25H32N2O5/c1-4-5-8-16-31-22-14-13-19(17-23(22)30-3)18(2)26-24(28)12-9-15-27-20-10-6-7-11-21(20)32-25(27)29/h6-7,10-11,13-14,17-18H,4-5,8-9,12,15-16H2,1-3H3,(H,26,28)
InChIKeySSQWJTQNAJDOAK-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.83
Rot. Bonds12

About N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 55747220) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID55747220
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC NameN-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCCCCCOc1ccc(C(C)NC(=O)CCCn2c(=O)oc3ccccc32)cc1OC
InChIInChI=1S/C25H32N2O5/c1-4-5-8-16-31-22-14-13-19(17-23(22)30-3)18(2)26-24(28)12-9-15-27-20-10-6-7-11-21(20)32-25(27)29/h6-7,10-11,13-14,17-18H,4-5,8-9,12,15-16H2,1-3H3,(H,26,28)
InChIKeySSQWJTQNAJDOAK-UHFFFAOYSA-N
XLogP4.83
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxy-3-methoxyphenyl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 39971590
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18159649
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46425090
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9410020
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18190294
N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 55785647
N-[(1R)-1-(4-methylphenyl)propyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9296847
N-[1-(3,4-difluorophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 17413824
tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 55747253
N-heptan-2-yl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197900
N-[1-(4-ethylphenyl)-2-methylpropyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18198629
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51323878

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 55747220) is N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide is CCCCCOc1ccc(C(C)NC(=O)CCCn2c(=O)oc3ccccc32)cc1OC.
What is the InChIKey of N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is SSQWJTQNAJDOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-4-5-8-16-31-22-14-13-19(17-23(22)30-3)18(2)26-24(28)12-9-15-27-20-10-6-7-11-21(20)32-25(27)29/h6-7,10-11,13-14,17-18H,4-5,8-9,12,15-16H2,1-3H3,(H,26,28).
What are the key properties of N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 440.54 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 55747220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).