N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H22N2O4 — CID 3239886

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2noc3c2CCCC3)cc1OC
InChIInChI=1S/C18H22N2O4/c1-22-15-8-7-12(11-16(15)23-2)9-10-19-18(21)17-13-5-3-4-6-14(13)24-20-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,21)
InChIKeyATSRANBATBLSQF-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.54
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 3239886) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID3239886
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2noc3c2CCCC3)cc1OC
InChIInChI=1S/C18H22N2O4/c1-22-15-8-7-12(11-16(15)23-2)9-10-19-18(21)17-13-5-3-4-6-14(13)24-20-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,21)
InChIKeyATSRANBATBLSQF-UHFFFAOYSA-N
XLogP2.54
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 3239886) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is COc1ccc(CCNC(=O)c2noc3c2CCCC3)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is ATSRANBATBLSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-22-15-8-7-12(11-16(15)23-2)9-10-19-18(21)17-13-5-3-4-6-14(13)24-20-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 330.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 3239886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).