N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine

C18H24N2O4 — CID 139771004

IUPACN,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
SMILESCOc1cc(C2CCc3noc(N(C)C)c3C2)cc(OC)c1OC
InChIInChI=1S/C18H24N2O4/c1-20(2)18-13-8-11(6-7-14(13)19-24-18)12-9-15(21-3)17(23-5)16(10-12)22-4/h9-11H,6-8H2,1-5H3
InChIKeyNTXCQWPLPNBHEL-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.04
Rot. Bonds5

About N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine

N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine (PubChem CID 139771004) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
PubChem CID139771004
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC NameN,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
SMILESCOc1cc(C2CCc3noc(N(C)C)c3C2)cc(OC)c1OC
InChIInChI=1S/C18H24N2O4/c1-20(2)18-13-8-11(6-7-14(13)19-24-18)12-9-15(21-3)17(23-5)16(10-12)22-4/h9-11H,6-8H2,1-5H3
InChIKeyNTXCQWPLPNBHEL-UHFFFAOYSA-N
XLogP3.04
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
The IUPAC name of N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine (CID 139771004) is N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine.
What is the SMILES notation for N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
The canonical SMILES for N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine is COc1cc(C2CCc3noc(N(C)C)c3C2)cc(OC)c1OC.
What is the InChIKey of N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
The InChIKey is NTXCQWPLPNBHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-20(2)18-13-8-11(6-7-14(13)19-24-18)12-9-15(21-3)17(23-5)16(10-12)22-4/h9-11H,6-8H2,1-5H3.
What are the key properties of N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine has a molecular weight of 332.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine is sourced from PubChem (CID 139771004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).