6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one

C17H16ClN3O2 — CID 90675982

IUPAC6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Cl)ccc2n1CN(Cc1ccccn1)C1CC1
InChIInChI=1S/C17H16ClN3O2/c18-12-4-7-15-16(9-12)23-17(22)21(15)11-20(14-5-6-14)10-13-3-1-2-8-19-13/h1-4,7-9,14H,5-6,10-11H2
InChIKeyMWAMBEXSRXZVQD-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.27
Rot. Bonds5

About 6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one

6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one (PubChem CID 90675982) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one
PubChem CID90675982
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Cl)ccc2n1CN(Cc1ccccn1)C1CC1
InChIInChI=1S/C17H16ClN3O2/c18-12-4-7-15-16(9-12)23-17(22)21(15)11-20(14-5-6-14)10-13-3-1-2-8-19-13/h1-4,7-9,14H,5-6,10-11H2
InChIKeyMWAMBEXSRXZVQD-UHFFFAOYSA-N
XLogP3.27
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 9318182
5-chloro-3-[[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 94552383
6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
CID 10833556
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 27374839
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine
CID 46967234
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopropylacetamide
CID 8986163
6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one
CID 90675972
6-chloro-3-[(2-fluoroanilino)methyl]-1,3-benzoxazol-2-one
CID 23992927
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7030511
6-chloro-3-[(6-fluoroquinolin-8-yl)methyl]-1,3-benzoxazol-2-one
CID 38830894
6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
CID 19900716
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987101

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one (CID 90675982) is 6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one is O=c1oc2cc(Cl)ccc2n1CN(Cc1ccccn1)C1CC1.
What is the InChIKey of 6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is MWAMBEXSRXZVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c18-12-4-7-15-16(9-12)23-17(22)21(15)11-20(14-5-6-14)10-13-3-1-2-8-19-13/h1-4,7-9,14H,5-6,10-11H2.
What are the key properties of 6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one?
6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 329.79 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 90675982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).