4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide

C17H23N3O3 — CID 120935259

IUPAC4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide
SMILESCc1cccc2oc(CCNC(=O)C3(CN)CCOCC3)nc12
InChIInChI=1S/C17H23N3O3/c1-12-3-2-4-13-15(12)20-14(23-13)5-8-19-16(21)17(11-18)6-9-22-10-7-17/h2-4H,5-11,18H2,1H3,(H,19,21)
InChIKeyRORZCCDHLZNZRW-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.55
Rot. Bonds5

About 4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide

4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide (PubChem CID 120935259) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide
PubChem CID120935259
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide
SMILESCc1cccc2oc(CCNC(=O)C3(CN)CCOCC3)nc12
InChIInChI=1S/C17H23N3O3/c1-12-3-2-4-13-15(12)20-14(23-13)5-8-19-16(21)17(11-18)6-9-22-10-7-17/h2-4H,5-11,18H2,1H3,(H,19,21)
InChIKeyRORZCCDHLZNZRW-UHFFFAOYSA-N
XLogP1.55
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 119805023
(2R)-2-amino-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]propanamide
CID 119335823
4-(aminomethyl)-N-[2-(2,6-dimethylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
CID 120925815
4-(aminomethyl)-N-[2-(4-methyl-1H-indol-3-yl)ethyl]oxane-4-carboxamide
CID 120931113
2-(4-methyl-1,3-benzoxazol-2-yl)ethanamine;dihydrochloride
CID 91662919
4-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]oxane-4-carboxamide
CID 120934422
4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride
CID 120918147
4-(aminomethyl)-N-[(2-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120919233
4-(aminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]oxane-4-carboxamide
CID 106104420
4-(aminomethyl)-N-[2-(2,3-dichlorophenyl)ethyl]oxane-4-carboxamide
CID 120926006
4-(aminomethyl)-N-[2-(2-ethoxyphenyl)ethyl]oxane-4-carboxamide
CID 120930913
4-(aminomethyl)-N-[2-(2-chlorophenyl)ethyl]oxane-4-carboxamide
CID 120921537

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide (CID 120935259) is 4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide is Cc1cccc2oc(CCNC(=O)C3(CN)CCOCC3)nc12.
What is the InChIKey of 4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide?
The InChIKey is RORZCCDHLZNZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-3-2-4-13-15(12)20-14(23-13)5-8-19-16(21)17(11-18)6-9-22-10-7-17/h2-4H,5-11,18H2,1H3,(H,19,21).
What are the key properties of 4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 120935259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).