2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine

C20H22N2O3 — CID 126770155

IUPAC2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine
SMILESCOc1ccc(C(C)Nc2ccc3nc(C4CC4)oc3c2)cc1OC
InChIInChI=1S/C20H22N2O3/c1-12(14-6-9-17(23-2)19(10-14)24-3)21-15-7-8-16-18(11-15)25-20(22-16)13-4-5-13/h6-13,21H,4-5H2,1-3H3
InChIKeySJIKMVYPAJCYBO-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.90
Rot. Bonds6

About 2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine

2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine (PubChem CID 126770155) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine
PubChem CID126770155
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine
SMILESCOc1ccc(C(C)Nc2ccc3nc(C4CC4)oc3c2)cc1OC
InChIInChI=1S/C20H22N2O3/c1-12(14-6-9-17(23-2)19(10-14)24-3)21-15-7-8-16-18(11-15)25-20(22-16)13-4-5-13/h6-13,21H,4-5H2,1-3H3
InChIKeySJIKMVYPAJCYBO-UHFFFAOYSA-N
XLogP4.90
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712
3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine
CID 164627822
3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid
CID 122099672
2-cyclopropyl-N-[1-(1H-pyrazol-5-yl)ethyl]-1,3-benzoxazol-5-amine
CID 60972062
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
CID 43107503
2-cyclopentyl-6-methoxy-1,3-benzoxazole
CID 146453926
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
CID 43108298
N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline
CID 43759998
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoroaniline
CID 43194273
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55620201
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine (CID 126770155) is 2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine is COc1ccc(C(C)Nc2ccc3nc(C4CC4)oc3c2)cc1OC.
What is the InChIKey of 2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine?
The InChIKey is SJIKMVYPAJCYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-12(14-6-9-17(23-2)19(10-14)24-3)21-15-7-8-16-18(11-15)25-20(22-16)13-4-5-13/h6-13,21H,4-5H2,1-3H3.
What are the key properties of 2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine?
2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine has a molecular weight of 338.41 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 126770155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).